3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile

C12H8ClNS — CID 76922600

IUPAC3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cc2ccccc2s1
InChIInChI=1S/C12H8ClNS/c1-8(7-14)12(13)11-6-9-4-2-3-5-10(9)15-11/h2-6H,1H3
InChIKeyBDJISCTUPCFMQH-UHFFFAOYSA-N
MW233.72 g/mol
LogP4.39
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile

3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile (PubChem CID 76922600) has the molecular formula C12H8ClNS and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
PubChem CID76922600
Molecular FormulaC12H8ClNS
Molecular Weight233.72 g/mol
Exact Mass233.01
IUPAC Name3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cc2ccccc2s1
InChIInChI=1S/C12H8ClNS/c1-8(7-14)12(13)11-6-9-4-2-3-5-10(9)15-11/h2-6H,1H3
InChIKeyBDJISCTUPCFMQH-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142772580
3-chloro-3-(5-chlorothiophen-2-yl)-2-methylprop-2-enenitrile
CID 76938281
1-(1-benzothiophen-2-yl)ethanimine
CID 88963302
bis(1-benzothiophen-2-yl)methanone
CID 5330534
1-benzothiophene-2-carbothioamide
CID 15166169
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
CID 114910198
1-(1-benzothiophen-2-yl)-2,2-dichloroethanone
CID 141104208
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
CID 81104313
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The IUPAC name of 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile (CID 76922600) is 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1cc2ccccc2s1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
The InChIKey is BDJISCTUPCFMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNS/c1-8(7-14)12(13)11-6-9-4-2-3-5-10(9)15-11/h2-6H,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile?
3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile has a molecular weight of 233.72 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).