(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one

C14H17NO3S — CID 822416

IUPAC(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
SMILESO=C1CCCCCC[C@@H]1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO3S/c16-12-8-3-1-2-4-10-14(12)19-13-9-6-5-7-11(13)15(17)18/h5-7,9,14H,1-4,8,10H2/t14-/m0/s1
InChIKeyDURJJDLFRHUNEU-AWEZNQCLSA-N
MW279.36 g/mol
LogP3.98
Rot. Bonds3

About (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one

(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one (PubChem CID 822416) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
PubChem CID822416
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
SMILESO=C1CCCCCC[C@@H]1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO3S/c16-12-8-3-1-2-4-10-14(12)19-13-9-6-5-7-11(13)15(17)18/h5-7,9,14H,1-4,8,10H2/t14-/m0/s1
InChIKeyDURJJDLFRHUNEU-AWEZNQCLSA-N
XLogP3.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.98
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

(2S)-2-(4-chloro-2-nitrophenyl)sulfanylcyclohexan-1-one
CID 822425
(6R)-2-[hydroxy(phenyl)methylidene]-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 7392520
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
CID 682620
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061
[(E)-[(3R)-3-(2-nitrophenyl)sulfanyl-2-oxocyclohexylidene]-phenylmethyl] benzoate
CID 25387495
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610743
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711
2-(4,6-diphenylpyrimidin-2-yl)sulfanylcyclohexan-1-one
CID 171980879
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
2-thiophen-2-ylsulfanylcyclopentan-1-one
CID 43801922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one?
The IUPAC name of (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one (CID 822416) is (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one.
What is the SMILES notation for (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one?
The canonical SMILES for (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one is O=C1CCCCCC[C@@H]1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one?
The InChIKey is DURJJDLFRHUNEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-12-8-3-1-2-4-10-14(12)19-13-9-6-5-7-11(13)15(17)18/h5-7,9,14H,1-4,8,10H2/t14-/m0/s1.
What are the key properties of (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one?
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one is sourced from PubChem (CID 822416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).