2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one

C24H23ClO4S2 — CID 18432353

IUPAC2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(Sc3ccccc3)CCCC1=O)c2Cl
InChIInChI=1S/C24H23ClO4S2/c1-24(2)13-14-31(28,29)23-17(24)12-11-16(21(23)25)22(27)20-18(26)9-6-10-19(20)30-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
InChIKeyIFSBGXDYQRUSSU-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.78
Rot. Bonds4

About 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one

2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 18432353) has the molecular formula C24H23ClO4S2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID18432353
Molecular FormulaC24H23ClO4S2
Molecular Weight475.03 g/mol
Exact Mass474.07
IUPAC Name2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(Sc3ccccc3)CCCC1=O)c2Cl
InChIInChI=1S/C24H23ClO4S2/c1-24(2)13-14-31(28,29)23-17(24)12-11-16(21(23)25)22(27)20-18(26)9-6-10-19(20)30-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3
InChIKeyIFSBGXDYQRUSSU-UHFFFAOYSA-N
XLogP5.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one (CID 18432353) is 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one is CC1(C)CCS(=O)(=O)c2c1ccc(C(=O)C1=C(Sc3ccccc3)CCCC1=O)c2Cl.
What is the InChIKey of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is IFSBGXDYQRUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4S2/c1-24(2)13-14-31(28,29)23-17(24)12-11-16(21(23)25)22(27)20-18(26)9-6-10-19(20)30-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3.
What are the key properties of 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 475.03 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-7-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 18432353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).