(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone

C17H12ClFOS — CID 167440114

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H12ClFOS/c1-9-4-3-5-10(2)14(9)16(20)17-15(18)12-7-6-11(19)8-13(12)21-17/h3-8H,1-2H3
InChIKeyQULASFWKNCOBGW-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.54
Rot. Bonds2

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone (PubChem CID 167440114) has the molecular formula C17H12ClFOS and a molecular weight of 318.80 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone
PubChem CID167440114
Molecular FormulaC17H12ClFOS
Molecular Weight318.80 g/mol
Exact Mass318.03
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H12ClFOS/c1-9-4-3-5-10(2)14(9)16(20)17-15(18)12-7-6-11(19)8-13(12)21-17/h3-8H,1-2H3
InChIKeyQULASFWKNCOBGW-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone (CID 167440114) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone?
The InChIKey is QULASFWKNCOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFOS/c1-9-4-3-5-10(2)14(9)16(20)17-15(18)12-7-6-11(19)8-13(12)21-17/h3-8H,1-2H3.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone has a molecular weight of 318.80 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 167440114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).