2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one

C22H19ClO4S2 — CID 20737392

IUPAC2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CCCC(Sc2ccccc2)=C1C(=O)c1ccc2c(c1Cl)CCCS2(=O)=O
InChIInChI=1S/C22H19ClO4S2/c23-21-15-8-5-13-29(26,27)19(15)12-11-16(21)22(25)20-17(24)9-4-10-18(20)28-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2
InChIKeyCEWMITFALOKZJW-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.04
Rot. Bonds4

About 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one

2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 20737392) has the molecular formula C22H19ClO4S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID20737392
Molecular FormulaC22H19ClO4S2
Molecular Weight446.98 g/mol
Exact Mass446.04
IUPAC Name2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one
SMILESO=C1CCCC(Sc2ccccc2)=C1C(=O)c1ccc2c(c1Cl)CCCS2(=O)=O
InChIInChI=1S/C22H19ClO4S2/c23-21-15-8-5-13-29(26,27)19(15)12-11-16(21)22(25)20-17(24)9-4-10-18(20)28-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2
InChIKeyCEWMITFALOKZJW-UHFFFAOYSA-N
XLogP5.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.04
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-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one (CID 20737392) is 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one is O=C1CCCC(Sc2ccccc2)=C1C(=O)c1ccc2c(c1Cl)CCCS2(=O)=O.
What is the InChIKey of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is CEWMITFALOKZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4S2/c23-21-15-8-5-13-29(26,27)19(15)12-11-16(21)22(25)20-17(24)9-4-10-18(20)28-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2.
What are the key properties of 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one?
2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 446.98 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 20737392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).