3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile

C10H7NS2 — CID 130885122

IUPAC3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESCc1csc2cc(C#N)c(S)cc12
InChIInChI=1S/C10H7NS2/c1-6-5-13-10-2-7(4-11)9(12)3-8(6)10/h2-3,5,12H,1H3
InChIKeyDDSBOBWFRAUWJN-UHFFFAOYSA-N
MW205.31 g/mol
LogP3.37
Rot. Bonds

About 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile

3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile (PubChem CID 130885122) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
PubChem CID130885122
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile
SMILESCc1csc2cc(C#N)c(S)cc12
InChIInChI=1S/C10H7NS2/c1-6-5-13-10-2-7(4-11)9(12)3-8(6)10/h2-3,5,12H,1H3
InChIKeyDDSBOBWFRAUWJN-UHFFFAOYSA-N
XLogP3.37
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-6-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805656
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
6-fluoro-3,5-dimethyl-1-benzothiophene
CID 89233564
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
3-methylbenzo[f][1]benzothiole
CID 129087639
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
5-(1-benzothiophen-3-yl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828195
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
3-methylthieno[3,2-f][1]benzothiole
CID 20824629
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
6-methyl-3-sulfanyl-1-benzothiophen-5-ol
CID 130821459
6-chloro-3-methyl-1-benzothiophen-5-ol
CID 13085745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile (CID 130885122) is 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile is Cc1csc2cc(C#N)c(S)cc12.
What is the InChIKey of 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile?
The InChIKey is DDSBOBWFRAUWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c1-6-5-13-10-2-7(4-11)9(12)3-8(6)10/h2-3,5,12H,1H3.
What are the key properties of 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile?
3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile has a molecular weight of 205.31 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130885122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).