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

C18H19ClO3S2 — CID 139896618

IUPAC2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
SMILESCCC(O)SC1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1
InChIInChI=1S/C18H19ClO3S2/c1-2-15(21)24-14-5-3-4-12(20)16(14)18(22)11-6-7-13-10(17(11)19)8-9-23-13/h6-7,15,21H,2-5,8-9H2,1H3
InChIKeyZOEMAQGMDYLBDH-UHFFFAOYSA-N
MW382.93 g/mol
LogP4.64
Rot. Bonds5

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

2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one (PubChem CID 139896618) has the molecular formula C18H19ClO3S2 and a molecular weight of 382.93 g/mol. Its IUPAC name is 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
PubChem CID139896618
Molecular FormulaC18H19ClO3S2
Molecular Weight382.93 g/mol
Exact Mass382.05
IUPAC Name2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
SMILESCCC(O)SC1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1
InChIInChI=1S/C18H19ClO3S2/c1-2-15(21)24-14-5-3-4-12(20)16(14)18(22)11-6-7-13-10(17(11)19)8-9-23-13/h6-7,15,21H,2-5,8-9H2,1H3
InChIKeyZOEMAQGMDYLBDH-UHFFFAOYSA-N
XLogP4.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
CID 139896649
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
CID 20737335
ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one
CID 142088928
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737411
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
CID 142271784
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
3-[2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfonylpropanenitrile
CID 139896620
2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate
CID 91439562
6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
CID 20737427

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one (CID 139896618) is 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one is CCC(O)SC1=C(C(=O)c2ccc3c(c2Cl)CCS3)C(=O)CCC1.
What is the InChIKey of 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one?
The InChIKey is ZOEMAQGMDYLBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3S2/c1-2-15(21)24-14-5-3-4-12(20)16(14)18(22)11-6-7-13-10(17(11)19)8-9-23-13/h6-7,15,21H,2-5,8-9H2,1H3.
What are the key properties of 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one?
2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one has a molecular weight of 382.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one is sourced from PubChem (CID 139896618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).