6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

C25H23ClO5S2 — CID 20737427

IUPAC6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(Sc3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C25H23ClO5S2/c1-14-17(11-12-20-21(14)24(29)25(2,3)13-33(20,30)31)23(28)22-18(27)5-4-6-19(22)32-16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3
InChIKeyFLSJVLVOJLHGJG-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.63
Rot. Bonds4

About 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one

6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (PubChem CID 20737427) has the molecular formula C25H23ClO5S2 and a molecular weight of 503.04 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
PubChem CID20737427
Molecular FormulaC25H23ClO5S2
Molecular Weight503.04 g/mol
Exact Mass502.07
IUPAC Name6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
SMILESCc1c(C(=O)C2=C(Sc3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O
InChIInChI=1S/C25H23ClO5S2/c1-14-17(11-12-20-21(14)24(29)25(2,3)13-33(20,30)31)23(28)22-18(27)5-4-6-19(22)32-16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3
InChIKeyFLSJVLVOJLHGJG-UHFFFAOYSA-N
XLogP5.63
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The IUPAC name of 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one (CID 20737427) is 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is Cc1c(C(=O)C2=C(Sc3ccc(Cl)cc3)CCCC2=O)ccc2c1C(=O)C(C)(C)CS2(=O)=O.
What is the InChIKey of 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
The InChIKey is FLSJVLVOJLHGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO5S2/c1-14-17(11-12-20-21(14)24(29)25(2,3)13-33(20,30)31)23(28)22-18(27)5-4-6-19(22)32-16-9-7-15(26)8-10-16/h7-12H,4-6,13H2,1-3H3.
What are the key properties of 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one?
6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one has a molecular weight of 503.04 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one is sourced from PubChem (CID 20737427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).