3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

C10H6ClNOS — CID 130985105

IUPAC3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2c(Cl)c(CO)sc12
InChIInChI=1S/C10H6ClNOS/c11-9-7-3-1-2-6(4-12)10(7)14-8(9)5-13/h1-3,13H,5H2
InChIKeyCDCTZAGJSKGQDF-UHFFFAOYSA-N
MW223.68 g/mol
LogP2.92
Rot. Bonds1

About 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (PubChem CID 130985105) has the molecular formula C10H6ClNOS and a molecular weight of 223.68 g/mol. Its IUPAC name is 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
PubChem CID130985105
Molecular FormulaC10H6ClNOS
Molecular Weight223.68 g/mol
Exact Mass222.99
IUPAC Name3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1cccc2c(Cl)c(CO)sc12
InChIInChI=1S/C10H6ClNOS/c11-9-7-3-1-2-6(4-12)10(7)14-8(9)5-13/h1-3,13H,5H2
InChIKeyCDCTZAGJSKGQDF-UHFFFAOYSA-N
XLogP2.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131124244
9-oxothioxanthene-4-carbonitrile
CID 10657513
2-(bromomethyl)-3,7-dichloro-1-benzothiophene
CID 131169650
4-hydroxy-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130792551
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
CID 130866004
7-hydroxy-3-(hydroxymethyl)-1-benzothiophene-2-carbonitrile
CID 131002187
6-(2-cyano-N-iodoanilino)dibenzothiophene-4-carbonitrile
CID 137417046
naphthalene-1-carbonitrile;sulfane
CID 175607355
2-chloro-3-cyanobenzenecarbothioamide
CID 91875238
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
7-(hydroxymethyl)-2-methyl-1-benzothiophene-4-carbonitrile
CID 130884878
7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile
CID 130803659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (CID 130985105) is 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is N#Cc1cccc2c(Cl)c(CO)sc12.
What is the InChIKey of 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The InChIKey is CDCTZAGJSKGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNOS/c11-9-7-3-1-2-6(4-12)10(7)14-8(9)5-13/h1-3,13H,5H2.
What are the key properties of 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile has a molecular weight of 223.68 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130985105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).