(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane

C13H19NO3S — CID 160688815

IUPAC(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
SMILESCCC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccccc1.S
InChIInChI=1S/C13H17NO3.H2S/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11;/h3-5,7-8,10,12-13H,2,6,9H2,1H3;1H2/t12-,13+;/m1./s1
InChIKeyRPDGYKMYWNBPPE-KZCZEQIWSA-N
MW269.37 g/mol
LogP2.77
Rot. Bonds7

About (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane

(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane (PubChem CID 160688815) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
PubChem CID160688815
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
SMILESCCC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccccc1.S
InChIInChI=1S/C13H17NO3.H2S/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11;/h3-5,7-8,10,12-13H,2,6,9H2,1H3;1H2/t12-,13+;/m1./s1
InChIKeyRPDGYKMYWNBPPE-KZCZEQIWSA-N
XLogP2.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane 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

(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal
CID 102598002
(2R,3S)-4-nitro-3-phenyl-2-(propylamino)butanal
CID 163767617
(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
CID 87161685
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2-nitro-1-phenylethyl)benzene
CID 11521460
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
CID 71762240
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane?
The IUPAC name of (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane (CID 160688815) is (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane.
What is the SMILES notation for (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane?
The canonical SMILES for (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane is CCC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccccc1.S.
What is the InChIKey of (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane?
The InChIKey is RPDGYKMYWNBPPE-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H17NO3.H2S/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11;/h3-5,7-8,10,12-13H,2,6,9H2,1H3;1H2/t12-,13+;/m1./s1.
What are the key properties of (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane?
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane has a molecular weight of 269.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane is sourced from PubChem (CID 160688815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).