CAS 56610-81-2|2-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)ethanol|1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol|2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol|1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole

General Information

Structure

Molecular Formula

C₃H₆N₄OS

Molecular Mass

146.17094

Exact Mass

146.02623183

Charge

InChI

InChI=1S/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)

InChIKey

YKYUEQRWYGVUKB-UHFFFAOYSA-N

Canonic Smiles

OCCn1nnnc1S

Isomeric Smiles

n1c(n(CCO)nn1)S

Calculated Properties

JChem

Acid pKa

7.1617675

H Acceptors

H Donor

LogD (pH = 5.5)

-0.5689398

LogD (pH = 7.4)

-0.96892035

Log P

-0.5599331

Molar Refractivity

47.31

Polarizability

12.828414

Polar Surface Area

63.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole1-(2-Hydroxyethyl)-1H-tetrazole-5-thiol

IUPAC Traditional name

2-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)ethanol

IUPAC name

2-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-ol

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:89351