(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid

C10H11NO4S — CID 102475512

IUPAC(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
SMILESO=C(O)[C@@H](S)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4S/c12-10(13)9(16)8(6-11(14)15)7-4-2-1-3-5-7/h1-5,8-9,16H,6H2,(H,12,13)/t8-,9+/m1/s1
InChIKeyMBJUAZXOFAOTFH-BDAKNGLRSA-N
MW241.27 g/mol
LogP1.43
Rot. Bonds5

About (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid

(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid (PubChem CID 102475512) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
PubChem CID102475512
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
SMILESO=C(O)[C@@H](S)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H11NO4S/c12-10(13)9(16)8(6-11(14)15)7-4-2-1-3-5-7/h1-5,8-9,16H,6H2,(H,12,13)/t8-,9+/m1/s1
InChIKeyMBJUAZXOFAOTFH-BDAKNGLRSA-N
XLogP1.43
TPSA80.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
CID 15953689
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid?
The IUPAC name of (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid (CID 102475512) is (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid.
What is the SMILES notation for (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid?
The canonical SMILES for (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid is O=C(O)[C@@H](S)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid?
The InChIKey is MBJUAZXOFAOTFH-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)9(16)8(6-11(14)15)7-4-2-1-3-5-7/h1-5,8-9,16H,6H2,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid?
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid has a molecular weight of 241.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid is sourced from PubChem (CID 102475512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).