2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile

C10H7NOS2 — CID 130926407

IUPAC2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2cc(CO)sc2cc1S
InChIInChI=1S/C10H7NOS2/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,12-13H,5H2
InChIKeyIQJZXOBKHLIOPY-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.55
Rot. Bonds1

About 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile

2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile (PubChem CID 130926407) has the molecular formula C10H7NOS2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
PubChem CID130926407
Molecular FormulaC10H7NOS2
Molecular Weight221.31 g/mol
Exact Mass221.00
IUPAC Name2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1cc2cc(CO)sc2cc1S
InChIInChI=1S/C10H7NOS2/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,12-13H,5H2
InChIKeyIQJZXOBKHLIOPY-UHFFFAOYSA-N
XLogP2.55
TPSA44.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile (CID 130926407) is 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile is N#Cc1cc2cc(CO)sc2cc1S.
What is the InChIKey of 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile?
The InChIKey is IQJZXOBKHLIOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS2/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,12-13H,5H2.
What are the key properties of 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile?
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile has a molecular weight of 221.31 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130926407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).