6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

C10H6ClNOS — CID 130884788

IUPAC6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(Cl)cc(CO)c2ccsc12
InChIInChI=1S/C10H6ClNOS/c11-9-3-6(5-13)7-1-2-14-10(7)8(9)4-12/h1-3,13H,5H2
InChIKeyKVDCFUBRXNTTPB-UHFFFAOYSA-N
MW223.68 g/mol
LogP2.92
Rot. Bonds1

About 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile

6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (PubChem CID 130884788) has the molecular formula C10H6ClNOS and a molecular weight of 223.68 g/mol. Its IUPAC name is 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
PubChem CID130884788
Molecular FormulaC10H6ClNOS
Molecular Weight223.68 g/mol
Exact Mass222.99
IUPAC Name6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
SMILESN#Cc1c(Cl)cc(CO)c2ccsc12
InChIInChI=1S/C10H6ClNOS/c11-9-3-6(5-13)7-1-2-14-10(7)8(9)4-12/h1-3,13H,5H2
InChIKeyKVDCFUBRXNTTPB-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

6-chloro-4-methylsulfanyl-1-benzothiophene-7-carbonitrile
CID 131191503
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053
(7-chloro-4-iodo-1-benzothiophen-5-yl)methanol
CID 131031169
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
7-chloro-4-hydroxy-1-benzothiophene-5-carbonitrile
CID 130941944
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
[6-(chloromethyl)-7-iodo-1-benzothiophen-4-yl]methanol
CID 131014412
4-bromo-6-chloro-1-benzothiophene-5-carbonitrile
CID 130885303
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The IUPAC name of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile (CID 130884788) is 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is N#Cc1c(Cl)cc(CO)c2ccsc12.
What is the InChIKey of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
The InChIKey is KVDCFUBRXNTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNOS/c11-9-3-6(5-13)7-1-2-14-10(7)8(9)4-12/h1-3,13H,5H2.
What are the key properties of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile?
6-chloro-4-(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 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 130884788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).