2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one

C12H12ClNO3S — CID 3440182

IUPAC2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2
InChIKeyZXIMBCISGJLOOR-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one

2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one (PubChem CID 3440182) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
PubChem CID3440182
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C1CCCCC1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2
InChIKeyZXIMBCISGJLOOR-UHFFFAOYSA-N
XLogP3.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-2-nitro-1-(phenylthio)benzene
CID 376977
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-(4-Chloro-2-nitro-phenylsulfanyl)-phenylamine
CID 2807179
Bis(4-Chloro-2-nitrophenyl)sulfide
CID 365395
Acetic acid, 2-[(4-chloro-2-nitrophenyl)thio]-
CID 80780
4-Chloro-2-nitro-1-(4-nitrophenyl)sulfanylbenzene
CID 101662594
5-Chloro-2-(2-nitrophenyl)sulfanylaniline
CID 118723752
4-Chloro-2-nitro-1-(propylthio)benzene
CID 2229618
8-Chloro-1,2,3,4a-tetrahydrophenothiazin-4-one
CID 91896982
Acetic acid, ((4-chloro-2-nitrophenyl)thio)-, methyl ester
CID 15013411
Acetic acid, ((4-chloro-2-nitrophenyl)thio)-, 1-methylethyl ester
CID 15013412
Acetic acid, ((4-chloro-2-nitrophenyl)sulfinyl)-, methyl ester
CID 15013416

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one (CID 3440182) is 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one is O=C1CCCCC1Sc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
The InChIKey is ZXIMBCISGJLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-5-6-11(9(7-8)14(16)17)18-12-4-2-1-3-10(12)15/h5-7,12H,1-4H2.
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one?
2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one has a molecular weight of 285.75 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 3440182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).