Molecule

ID:2102

General Information

Structure

Molecular Formula

C₄H₉NO₂S₂

Molecular Mass

167.24976

Exact Mass

167.00747053

Charge

0

InChI

InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

InChIKey

PYFNLWPQPNXHCS-GSVOUGTGSA-N

Canonic Smiles

CSSC[C@H](C(=O)O)N

Isomeric Smiles

CSSC[C@@H](N)C(=O)O

Calculated Properties

JChem

Acid pKa

2.147295

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-2.273298

LogD (pH = 7.4)

-2.2822568

Log P

-2.2734427

Molar Refractivity

41.0095

Polarizability

16.34812

Polar Surface Area

63.32

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.08

LOG S

-0.94

Solubility (Water)

1.93e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity