CAS 175203-70-0|3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ<sup>6</sup>-benzothiophene-1,1-dione|3-[(2-hydroxyethyl)thio]-6-nitro-2,3-dihydro-1H-1lambda~6~-benzo[b]thiophene-1,1-dione|3-[(2...

General Information

Structure

Molecular Formula

C₁₀H₁₁NO₅S₂

Molecular Mass

289.32804

Exact Mass

289.00786446

Charge

InChI

InChI=1S/C10H11NO5S2/c12-3-4-17-9-6-18(15,16)10-5-7(11(13)14)1-2-8(9)10/h1-2,5,9,12H,3-4,6H2

InChIKey

FLAITYNRCKZPST-UHFFFAOYSA-N

Canonic Smiles

OCCSC1CS(=O)(=O)c2c1ccc(c2)[N+](=O)[O-]

Isomeric Smiles

S1(=O)(=O)c2cc(ccc2C(C1)SCCO)[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

15.5338

H Acceptors

H Donor

LogD (pH = 5.5)

0.5334796

LogD (pH = 7.4)

0.5334796

Log P

0.5334796

Molar Refractivity

68.7081

Polarizability

26.787716

Polar Surface Area

100.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione

Synonyms

3-[(2-hydroxyethyl)thio]-6-nitro-2,3-dihydro-1H-1lambda~6~-benzo[b]thiophene-1,1-dione

IUPAC name

3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione 3-[(2-hydroxyethyl)sulfanyl]-6-nitro-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties