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

C18H18Cl2O2S2 — CID 139911846

IUPAC3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
SMILESCCCSC1Cc2c(ccc(C(=O)C3=C(Cl)CCCC3=O)c2Cl)S1
InChIInChI=1S/C18H18Cl2O2S2/c1-2-8-23-15-9-11-14(24-15)7-6-10(17(11)20)18(22)16-12(19)4-3-5-13(16)21/h6-7,15H,2-5,8-9H2,1H3
InChIKeyMYHOHTJDMYQKBV-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.89
Rot. Bonds5

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

3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (PubChem CID 139911846) has the molecular formula C18H18Cl2O2S2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
PubChem CID139911846
Molecular FormulaC18H18Cl2O2S2
Molecular Weight401.38 g/mol
Exact Mass400.01
IUPAC Name3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
SMILESCCCSC1Cc2c(ccc(C(=O)C3=C(Cl)CCCC3=O)c2Cl)S1
InChIInChI=1S/C18H18Cl2O2S2/c1-2-8-23-15-9-11-14(24-15)7-6-10(17(11)20)18(22)16-12(19)4-3-5-13(16)21/h6-7,15H,2-5,8-9H2,1H3
InChIKeyMYHOHTJDMYQKBV-UHFFFAOYSA-N
XLogP5.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 91321439
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
CID 142271784
2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
CID 139896618
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-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
CID 142105853
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737411
3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737369
3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
CID 175967644
2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
CID 23502593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one (CID 139911846) is 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is CCCSC1Cc2c(ccc(C(=O)C3=C(Cl)CCCC3=O)c2Cl)S1.
What is the InChIKey of 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
The InChIKey is MYHOHTJDMYQKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2S2/c1-2-8-23-15-9-11-14(24-15)7-6-10(17(11)20)18(22)16-12(19)4-3-5-13(16)21/h6-7,15H,2-5,8-9H2,1H3.
What are the key properties of 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one?
3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one has a molecular weight of 401.38 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one is sourced from PubChem (CID 139911846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).