3,4,5-trichloro-1-benzothiophene-2-carbonitrile

C9H2Cl3NS — CID 43840539

IUPAC3,4,5-trichloro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(Cl)c(Cl)c2c1Cl
InChIInChI=1S/C9H2Cl3NS/c10-4-1-2-5-7(8(4)11)9(12)6(3-13)14-5/h1-2H
InChIKeyDAVPWMKQORONLV-UHFFFAOYSA-N
MW262.55 g/mol
LogP4.73
Rot. Bonds

About 3,4,5-trichloro-1-benzothiophene-2-carbonitrile

3,4,5-trichloro-1-benzothiophene-2-carbonitrile (PubChem CID 43840539) has the molecular formula C9H2Cl3NS and a molecular weight of 262.55 g/mol. Its IUPAC name is 3,4,5-trichloro-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3,4,5-trichloro-1-benzothiophene-2-carbonitrile
PubChem CID43840539
Molecular FormulaC9H2Cl3NS
Molecular Weight262.55 g/mol
Exact Mass260.90
IUPAC Name3,4,5-trichloro-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2ccc(Cl)c(Cl)c2c1Cl
InChIInChI=1S/C9H2Cl3NS/c10-4-1-2-5-7(8(4)11)9(12)6(3-13)14-5/h1-2H
InChIKeyDAVPWMKQORONLV-UHFFFAOYSA-N
XLogP4.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3,4,5-trichloro-1-benzothiophene-2-carbonitrile (CID 43840539) is 3,4,5-trichloro-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3,4,5-trichloro-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3,4,5-trichloro-1-benzothiophene-2-carbonitrile is N#Cc1sc2ccc(Cl)c(Cl)c2c1Cl.
What is the InChIKey of 3,4,5-trichloro-1-benzothiophene-2-carbonitrile?
The InChIKey is DAVPWMKQORONLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl3NS/c10-4-1-2-5-7(8(4)11)9(12)6(3-13)14-5/h1-2H.
What are the key properties of 3,4,5-trichloro-1-benzothiophene-2-carbonitrile?
3,4,5-trichloro-1-benzothiophene-2-carbonitrile has a molecular weight of 262.55 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 43840539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).