(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H12Cl2OS — CID 43463780

IUPAC(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H12Cl2OS/c16-11-6-5-10(7-12(11)17)15(18)14-8-9-3-1-2-4-13(9)19-14/h5-8H,1-4H2
InChIKeyQXLVFKRDQOXSGT-UHFFFAOYSA-N
MW311.23 g/mol
LogP5.16
Rot. Bonds2

About (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 43463780) has the molecular formula C15H12Cl2OS and a molecular weight of 311.23 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID43463780
Molecular FormulaC15H12Cl2OS
Molecular Weight311.23 g/mol
Exact Mass310.00
IUPAC Name(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H12Cl2OS/c16-11-6-5-10(7-12(11)17)15(18)14-8-9-3-1-2-4-13(9)19-14/h5-8H,1-4H2
InChIKeyQXLVFKRDQOXSGT-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 43463341
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3981641
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115804854
(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115812162
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115805026
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115815107

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 43463780) is (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1ccc(Cl)c(Cl)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is QXLVFKRDQOXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2OS/c16-11-6-5-10(7-12(11)17)15(18)14-8-9-3-1-2-4-13(9)19-14/h5-8H,1-4H2.
What are the key properties of (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 311.23 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 43463780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).