2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile

C10H6ClNOS — CID 131218580

IUPAC2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cccc2sc(Cl)c(O)c12
InChIInChI=1S/C10H6ClNOS/c11-10-9(13)8-6(4-5-12)2-1-3-7(8)14-10/h1-3,13H,4H2
InChIKeyLZICMYUMMSAMHW-UHFFFAOYSA-N
MW223.68 g/mol
LogP3.33
Rot. Bonds1

About 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile

2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile (PubChem CID 131218580) has the molecular formula C10H6ClNOS and a molecular weight of 223.68 g/mol. Its IUPAC name is 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile
PubChem CID131218580
Molecular FormulaC10H6ClNOS
Molecular Weight223.68 g/mol
Exact Mass222.99
IUPAC Name2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1cccc2sc(Cl)c(O)c12
InChIInChI=1S/C10H6ClNOS/c11-10-9(13)8-6(4-5-12)2-1-3-7(8)14-10/h1-3,13H,4H2
InChIKeyLZICMYUMMSAMHW-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130884251
2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 131001454
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(6-chloro-7-hydroxynaphthalen-1-yl)acetonitrile
CID 146609509
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
CID 84784894
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
CID 134630550
2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile
CID 131001500
3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
CID 130788905
2-(8-tert-butylnaphthalen-1-yl)acetonitrile
CID 168848356
4-chloro-2-methyl-1-benzothiophen-3-ol
CID 130793528

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile (CID 131218580) is 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile is N#CCc1cccc2sc(Cl)c(O)c12.
What is the InChIKey of 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is LZICMYUMMSAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNOS/c11-10-9(13)8-6(4-5-12)2-1-3-7(8)14-10/h1-3,13H,4H2.
What are the key properties of 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile?
2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 223.68 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-hydroxy-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 131218580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).