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

C18H21ClO2S2 — CID 44561356

IUPAC1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one
SMILESCSC1SC(C(=O)c2ccc(Cl)cc2)C2CC(C)(C)CC(=O)C12
InChIInChI=1S/C18H21ClO2S2/c1-18(2)8-12-14(13(20)9-18)17(22-3)23-16(12)15(21)10-4-6-11(19)7-5-10/h4-7,12,14,16-17H,8-9H2,1-3H3
InChIKeyOGPGSYNCKSLJOF-UHFFFAOYSA-N
MW368.95 g/mol
LogP4.95
Rot. Bonds3

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

1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one (PubChem CID 44561356) has the molecular formula C18H21ClO2S2 and a molecular weight of 368.95 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one
PubChem CID44561356
Molecular FormulaC18H21ClO2S2
Molecular Weight368.95 g/mol
Exact Mass368.07
IUPAC Name1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one
SMILESCSC1SC(C(=O)c2ccc(Cl)cc2)C2CC(C)(C)CC(=O)C12
InChIInChI=1S/C18H21ClO2S2/c1-18(2)8-12-14(13(20)9-18)17(22-3)23-16(12)15(21)10-4-6-11(19)7-5-10/h4-7,12,14,16-17H,8-9H2,1-3H3
InChIKeyOGPGSYNCKSLJOF-UHFFFAOYSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one?
The IUPAC name of 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one (CID 44561356) is 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one?
The canonical SMILES for 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one is CSC1SC(C(=O)c2ccc(Cl)cc2)C2CC(C)(C)CC(=O)C12.
What is the InChIKey of 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one?
The InChIKey is OGPGSYNCKSLJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2S2/c1-18(2)8-12-14(13(20)9-18)17(22-3)23-16(12)15(21)10-4-6-11(19)7-5-10/h4-7,12,14,16-17H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one?
1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one has a molecular weight of 368.95 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-6,6-dimethyl-3-methylsulfanyl-1,3,3a,5,7,7a-hexahydro-2-benzothiophen-4-one is sourced from PubChem (CID 44561356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).