[(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'}

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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).