3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one

C22H21ClO4S2 — CID 23511297

IUPAC3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(SCc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C22H21ClO4S2/c23-21-15-11-12-29(26,27)19(15)10-9-16(21)22(25)20-17(24)7-4-8-18(20)28-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20H,4,7-8,11-13H2
InChIKeyWWQGMARPTZZWNO-UHFFFAOYSA-N
MW448.99 g/mol
LogP4.52
Rot. Bonds5

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

3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (PubChem CID 23511297) has the molecular formula C22H21ClO4S2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
PubChem CID23511297
Molecular FormulaC22H21ClO4S2
Molecular Weight448.99 g/mol
Exact Mass448.06
IUPAC Name3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(SCc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O
InChIInChI=1S/C22H21ClO4S2/c23-21-15-11-12-29(26,27)19(15)10-9-16(21)22(25)20-17(24)7-4-8-18(20)28-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20H,4,7-8,11-13H2
InChIKeyWWQGMARPTZZWNO-UHFFFAOYSA-N
XLogP4.52
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one (CID 23511297) is 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is O=C1CCCC(SCc2ccccc2)C1C(=O)c1ccc2c(c1Cl)CCS2(=O)=O.
What is the InChIKey of 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
The InChIKey is WWQGMARPTZZWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO4S2/c23-21-15-11-12-29(26,27)19(15)10-9-16(21)22(25)20-17(24)7-4-8-18(20)28-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,18,20H,4,7-8,11-13H2.
What are the key properties of 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one?
3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one has a molecular weight of 448.99 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 23511297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).