2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione

C17H17ClO3S2 — CID 139911848

IUPAC2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
SMILESCCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1
InChIInChI=1S/C17H17ClO3S2/c1-2-22-14-8-10-13(23-14)7-6-9(16(10)18)17(21)15-11(19)4-3-5-12(15)20/h6-7,14-15H,2-5,8H2,1H3
InChIKeyZBSCCBZIKMXOGY-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.19
Rot. Bonds4

About 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione

2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione (PubChem CID 139911848) has the molecular formula C17H17ClO3S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
PubChem CID139911848
Molecular FormulaC17H17ClO3S2
Molecular Weight368.91 g/mol
Exact Mass368.03
IUPAC Name2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
SMILESCCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1
InChIInChI=1S/C17H17ClO3S2/c1-2-22-14-8-10-13(23-14)7-6-9(16(10)18)17(21)15-11(19)4-3-5-12(15)20/h6-7,14-15H,2-5,8H2,1H3
InChIKeyZBSCCBZIKMXOGY-UHFFFAOYSA-N
XLogP4.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.19
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 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione (CID 139911848) is 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione is CCSC1Cc2c(ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)S1.
What is the InChIKey of 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione?
The InChIKey is ZBSCCBZIKMXOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S2/c1-2-22-14-8-10-13(23-14)7-6-9(16(10)18)17(21)15-11(19)4-3-5-12(15)20/h6-7,14-15H,2-5,8H2,1H3.
What are the key properties of 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione?
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione has a molecular weight of 368.91 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione is sourced from PubChem (CID 139911848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).