2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid

C14H19NO4S — CID 70167970

IUPAC2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
SMILESCCCCC(SC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-3-9-12(14(16)17)20-13(10-15(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyRHAUCSWAMWYNFM-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.38
Rot. Bonds9

About 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid

2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid (PubChem CID 70167970) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
PubChem CID70167970
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid
SMILESCCCCC(SC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-2-3-9-12(14(16)17)20-13(10-15(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyRHAUCSWAMWYNFM-UHFFFAOYSA-N
XLogP3.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

Analyze 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid 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

(2-nitro-1-pentylsulfanylethyl)benzene
CID 25207858
N,N-diethyl-2-(2-nitro-1-phenylethyl)sulfanylacetamide
CID 70036248
[2-nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122
[(E)-3-(nitromethyl)hept-1-enyl]benzene
CID 134966329
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
2-phenylsulfanylheptanoic acid
CID 57359587
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
CID 173395187
2-phenylsulfanyltetradecanoic acid
CID 15555175
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2-nitro-1-phenylethyl)benzene
CID 11521460
[(1S)-1-phenylpentyl] acetate
CID 12651064

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid?
The IUPAC name of 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid (CID 70167970) is 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid is CCCCC(SC(C[N+](=O)[O-])c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid?
The InChIKey is RHAUCSWAMWYNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-3-9-12(14(16)17)20-13(10-15(18)19)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3,(H,16,17).
What are the key properties of 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid?
2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid has a molecular weight of 297.38 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylethyl)sulfanylhexanoic acid is sourced from PubChem (CID 70167970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).