(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one

C13H12F3NO3S — CID 822422

IUPAC(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h5-7,12H,1-4H2/t12-/m0/s1
InChIKeyWRXAQOILZIHGFF-LBPRGKRZSA-N
MW319.30 g/mol
LogP4.22
Rot. Bonds3

About (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one

(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one (PubChem CID 822422) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one
PubChem CID822422
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one
SMILESO=C1CCCC[C@@H]1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h5-7,12H,1-4H2/t12-/m0/s1
InChIKeyWRXAQOILZIHGFF-LBPRGKRZSA-N
XLogP4.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one?
The IUPAC name of (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one (CID 822422) is (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one is O=C1CCCC[C@@H]1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one?
The InChIKey is WRXAQOILZIHGFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h5-7,12H,1-4H2/t12-/m0/s1.
What are the key properties of (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one?
(2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one has a molecular weight of 319.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylcyclohexan-1-one is sourced from PubChem (CID 822422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).