1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one

C19H19ClO2S2 — CID 2820045

IUPAC1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H19ClO2S2/c1-11(21)17-14-8-19(2,3)9-15(22)16(14)18(24-17)23-10-12-4-6-13(20)7-5-12/h4-7H,8-10H2,1-3H3
InChIKeyZZMPWPMHSGCQSB-UHFFFAOYSA-N
MW378.95 g/mol
LogP6.05
Rot. Bonds4

About 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one

1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820045) has the molecular formula C19H19ClO2S2 and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820045
Molecular FormulaC19H19ClO2S2
Molecular Weight378.95 g/mol
Exact Mass378.05
IUPAC Name1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C19H19ClO2S2/c1-11(21)17-14-8-19(2,3)9-15(22)16(14)18(24-17)23-10-12-4-6-13(20)7-5-12/h4-7H,8-10H2,1-3H3
InChIKeyZZMPWPMHSGCQSB-UHFFFAOYSA-N
XLogP6.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820045) is 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is CC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is ZZMPWPMHSGCQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S2/c1-11(21)17-14-8-19(2,3)9-15(22)16(14)18(24-17)23-10-12-4-6-13(20)7-5-12/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 378.95 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).