3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one

C19H21ClO4S2 — CID 20737369

About 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one

3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (PubChem CID 20737369) has the molecular formula C19H21ClO4S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
• PubChem CID: 20737369
• Molecular Formula: C19H21ClO4S2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.06
• IUPAC Name: 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
• SMILES: CC(C)(C)SC1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
• InChI: InChI=1S/C19H21ClO4S2/c1-19(2,3)25-14-6-4-5-13(21)16(14)18(22)12-7-8-15-11(17(12)20)9-10-26(15,23)24/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: HPYMOICKUYTPDO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 68.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?

The IUPAC name of 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (CID 20737369) is 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.

What is the SMILES notation for 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?

The canonical SMILES for 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is CC(C)(C)SC1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1.

What is the InChIKey of 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?

The InChIKey is HPYMOICKUYTPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S2/c1-19(2,3)25-14-6-4-5-13(21)16(14)18(22)12-7-8-15-11(17(12)20)9-10-26(15,23)24/h7-8H,4-6,9-10H2,1-3H3.

What are the key properties of 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?

3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one has a molecular weight of 412.96 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is sourced from PubChem (CID 20737369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).