[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene

C12H17NO2S — CID 132966578

IUPAC[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
SMILESCC[C@@H](Sc1ccccc1)[C@H](CC)[N+](=O)[O-]
InChIInChI=1S/C12H17NO2S/c1-3-11(13(14)15)12(4-2)16-10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1
InChIKeyKDDRQQBFAMAPGD-NWDGAFQWSA-N
MW239.34 g/mol
LogP3.61
Rot. Bonds6

About [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene

[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene (PubChem CID 132966578) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
PubChem CID132966578
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene
SMILESCC[C@@H](Sc1ccccc1)[C@H](CC)[N+](=O)[O-]
InChIInChI=1S/C12H17NO2S/c1-3-11(13(14)15)12(4-2)16-10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1
InChIKeyKDDRQQBFAMAPGD-NWDGAFQWSA-N
XLogP3.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
CID 25208004
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
(2-nitro-1-phenylmethoxybutoxy)methylbenzene
CID 134937850
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-amino-2-(4-nitrophenyl)sulfanylpentan-1-ol
CID 104842206
N-(1-nitrobutan-2-yl)aniline
CID 46867089
3-(4-nitrophenyl)sulfanylpentanoic acid
CID 63098950
(2R)-N-ethyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 884563
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
CID 134882071
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene?
The IUPAC name of [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene (CID 132966578) is [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene.
What is the SMILES notation for [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene?
The canonical SMILES for [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene is CC[C@@H](Sc1ccccc1)[C@H](CC)[N+](=O)[O-].
What is the InChIKey of [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene?
The InChIKey is KDDRQQBFAMAPGD-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-11(13(14)15)12(4-2)16-10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene?
[(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene has a molecular weight of 239.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-nitrohexan-3-yl]sulfanylbenzene is sourced from PubChem (CID 132966578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).