3-chloro-4-methyl-1-benzothiophene-2-carbonitrile

C10H6ClNS — CID 821741

IUPAC3-chloro-4-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cccc2sc(C#N)c(Cl)c12
InChIInChI=1S/C10H6ClNS/c1-6-3-2-4-7-9(6)10(11)8(5-12)13-7/h2-4H,1H3
InChIKeyRHWQVRKDOHNZBE-UHFFFAOYSA-N
MW207.69 g/mol
LogP3.73
Rot. Bonds

About 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile

3-chloro-4-methyl-1-benzothiophene-2-carbonitrile (PubChem CID 821741) has the molecular formula C10H6ClNS and a molecular weight of 207.69 g/mol. Its IUPAC name is 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-4-methyl-1-benzothiophene-2-carbonitrile
PubChem CID821741
Molecular FormulaC10H6ClNS
Molecular Weight207.69 g/mol
Exact Mass206.99
IUPAC Name3-chloro-4-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1cccc2sc(C#N)c(Cl)c12
InChIInChI=1S/C10H6ClNS/c1-6-3-2-4-7-9(6)10(11)8(5-12)13-7/h2-4H,1H3
InChIKeyRHWQVRKDOHNZBE-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile (CID 821741) is 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile is Cc1cccc2sc(C#N)c(Cl)c12.
What is the InChIKey of 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile?
The InChIKey is RHWQVRKDOHNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS/c1-6-3-2-4-7-9(6)10(11)8(5-12)13-7/h2-4H,1H3.
What are the key properties of 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile?
3-chloro-4-methyl-1-benzothiophene-2-carbonitrile has a molecular weight of 207.69 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 821741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).