[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene

C12H15NO2S — CID 10243240

IUPAC[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
SMILESC/C(=C/[N+](=O)[O-])SC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-10(12-6-4-3-5-7-12)9-16-11(2)8-13(14)15/h3-8,10H,9H2,1-2H3/b11-8-/t10-/m1/s1
InChIKeyWFBRIPUGYDQDNE-UBYNWHESSA-N
MW237.32 g/mol
LogP3.66
Rot. Bonds5

About [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene

[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene (PubChem CID 10243240) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
PubChem CID10243240
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene
SMILESC/C(=C/[N+](=O)[O-])SC[C@@H](C)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-10(12-6-4-3-5-7-12)9-16-11(2)8-13(14)15/h3-8,10H,9H2,1-2H3/b11-8-/t10-/m1/s1
InChIKeyWFBRIPUGYDQDNE-UBYNWHESSA-N
XLogP3.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.66
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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Related Compounds

[disulfanyl(nitro)methyl]benzene
CID 173217479
(3-methyl-1-nitrobut-1-en-2-yl)benzene
CID 67236691
1-nitro-4-phenylpentan-2-ol
CID 121216644
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
nitric acid;1-phenylethanol
CID 67855225
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
(3S)-3-phenylbutanoate
CID 6950118
[(Z)-3-nitro-1-phenylbut-2-enyl]benzene
CID 107293064

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene?
The IUPAC name of [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene (CID 10243240) is [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene.
What is the SMILES notation for [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene?
The canonical SMILES for [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene is C/C(=C/[N+](=O)[O-])SC[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene?
The InChIKey is WFBRIPUGYDQDNE-UBYNWHESSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-10(12-6-4-3-5-7-12)9-16-11(2)8-13(14)15/h3-8,10H,9H2,1-2H3/b11-8-/t10-/m1/s1.
What are the key properties of [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene?
[(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene has a molecular weight of 237.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(Z)-1-nitroprop-1-en-2-yl]sulfanylpropan-2-yl]benzene is sourced from PubChem (CID 10243240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).