2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one

C19H17NO4S — CID 3453061

IUPAC2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C(c1ccccc1)C1CCCC(Sc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,14,17H,6,9,12H2
InChIKeyGTDHNSRJYJDPCM-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.31
Rot. Bonds5

About 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one

2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one (PubChem CID 3453061) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
PubChem CID3453061
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
SMILESO=C(c1ccccc1)C1CCCC(Sc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,14,17H,6,9,12H2
InChIKeyGTDHNSRJYJDPCM-UHFFFAOYSA-N
XLogP4.31
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 7392520
[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
CID 25387495
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610743
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 6200519
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one (CID 3453061) is 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one is O=C(c1ccccc1)C1CCCC(Sc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
The InChIKey is GTDHNSRJYJDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c21-18(13-7-2-1-3-8-13)14-9-6-12-17(19(14)22)25-16-11-5-4-10-15(16)20(23)24/h1-5,7-8,10-11,14,17H,6,9,12H2.
What are the key properties of 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one?
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one has a molecular weight of 355.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 3453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).