2-(3-chlorothiophen-2-yl)acetonitrile

C6H4ClNS — CID 59428291

IUPAC2-(3-chlorothiophen-2-yl)acetonitrile
SMILESN#CCc1sccc1Cl
InChIInChI=1S/C6H4ClNS/c7-5-2-4-9-6(5)1-3-8/h2,4H,1H2
InChIKeyIWXYHROBLDJMLK-UHFFFAOYSA-N
MW157.63 g/mol
LogP2.47
Rot. Bonds1

About 2-(3-chlorothiophen-2-yl)acetonitrile

2-(3-chlorothiophen-2-yl)acetonitrile (PubChem CID 59428291) has the molecular formula C6H4ClNS and a molecular weight of 157.63 g/mol. Its IUPAC name is 2-(3-chlorothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-chlorothiophen-2-yl)acetonitrile
PubChem CID59428291
Molecular FormulaC6H4ClNS
Molecular Weight157.63 g/mol
Exact Mass156.98
IUPAC Name2-(3-chlorothiophen-2-yl)acetonitrile
SMILESN#CCc1sccc1Cl
InChIInChI=1S/C6H4ClNS/c7-5-2-4-9-6(5)1-3-8/h2,4H,1H2
InChIKeyIWXYHROBLDJMLK-UHFFFAOYSA-N
XLogP2.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.63
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Thienylacetonitrile
CID 72880
5-Chloro-2-thiophenecarbonitrile
CID 12203265
2-((5-Chlorothiophen-2-yl)methylene)malononitrile
CID 2740505
2-(5-Chlorothiophen-2-yl)acetonitrile
CID 12527294
3-Chloro-2-(chloromethyl)thiophene
CID 13763433
3-Chloro-2-cyanothiophene
CID 2757438
4,5-Dichlorothiophene-2-carbonitrile
CID 145915795
2-Fluoro-(2-thiophen-2-yl)acetonitrile
CID 129862368
Z-3-chloro-3-(2-thienyl)-2-propenenitrile
CID 16090900
3-Chloro-2-methylthiophene
CID 19824077
3-(5-Chloro-2-thienyl)-1-propene
CID 24722142
2-(3-Fluorothiophen-2-yl)acetonitrile
CID 57625636

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(3-chlorothiophen-2-yl)acetonitrile (CID 59428291) is 2-(3-chlorothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-chlorothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(3-chlorothiophen-2-yl)acetonitrile is N#CCc1sccc1Cl.
What is the InChIKey of 2-(3-chlorothiophen-2-yl)acetonitrile?
The InChIKey is IWXYHROBLDJMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNS/c7-5-2-4-9-6(5)1-3-8/h2,4H,1H2.
What are the key properties of 2-(3-chlorothiophen-2-yl)acetonitrile?
2-(3-chlorothiophen-2-yl)acetonitrile has a molecular weight of 157.63 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorothiophen-2-yl)acetonitrile is sourced from PubChem (CID 59428291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).