1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one

C16H17ClO2S2 — CID 44561357

IUPAC1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one
SMILESCSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12
InChIInChI=1S/C16H17ClO2S2/c1-20-16-13-11(3-2-4-12(13)18)15(21-16)14(19)9-5-7-10(17)8-6-9/h5-8,11,13,15-16H,2-4H2,1H3
InChIKeyMWAUZLNCUAEKNR-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.31
Rot. Bonds3

About 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one

1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one (PubChem CID 44561357) has the molecular formula C16H17ClO2S2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one
PubChem CID44561357
Molecular FormulaC16H17ClO2S2
Molecular Weight340.90 g/mol
Exact Mass340.04
IUPAC Name1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one
SMILESCSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12
InChIInChI=1S/C16H17ClO2S2/c1-20-16-13-11(3-2-4-12(13)18)15(21-16)14(19)9-5-7-10(17)8-6-9/h5-8,11,13,15-16H,2-4H2,1H3
InChIKeyMWAUZLNCUAEKNR-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one?
The IUPAC name of 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one (CID 44561357) is 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one is CSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one?
The InChIKey is MWAUZLNCUAEKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S2/c1-20-16-13-11(3-2-4-12(13)18)15(21-16)14(19)9-5-7-10(17)8-6-9/h5-8,11,13,15-16H,2-4H2,1H3.
What are the key properties of 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one?
1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one has a molecular weight of 340.90 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-methylsulfanyl-3,3a,5,6,7,7a-hexahydro-1H-2-benzothiophen-4-one is sourced from PubChem (CID 44561357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).