2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one

C18H19ClO4S2 — CID 23511319

IUPAC2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one
SMILESC=CCSC1CCCC(=O)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C18H19ClO4S2/c1-2-9-24-14-5-3-4-13(20)16(14)18(21)12-6-7-15-11(17(12)19)8-10-25(15,22)23/h2,6-7,14,16H,1,3-5,8-10H2
InChIKeyYXBMMSJEPJIHQS-UHFFFAOYSA-N
MW398.93 g/mol
LogP3.51
Rot. Bonds5

About 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one (PubChem CID 23511319) has the molecular formula C18H19ClO4S2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one
PubChem CID23511319
Molecular FormulaC18H19ClO4S2
Molecular Weight398.93 g/mol
Exact Mass398.04
IUPAC Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one
SMILESC=CCSC1CCCC(=O)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C18H19ClO4S2/c1-2-9-24-14-5-3-4-13(20)16(14)18(21)12-6-7-15-11(17(12)19)8-10-25(15,22)23/h2,6-7,14,16H,1,3-5,8-10H2
InChIKeyYXBMMSJEPJIHQS-UHFFFAOYSA-N
XLogP3.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one?
The IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one (CID 23511319) is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one is C=CCSC1CCCC(=O)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one?
The InChIKey is YXBMMSJEPJIHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4S2/c1-2-9-24-14-5-3-4-13(20)16(14)18(21)12-6-7-15-11(17(12)19)8-10-25(15,22)23/h2,6-7,14,16H,1,3-5,8-10H2.
What are the key properties of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one?
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one has a molecular weight of 398.93 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-prop-2-enylsulfanylcyclohexan-1-one is sourced from PubChem (CID 23511319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).