(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol

C12H18N2O3S — CID 95775344

IUPAC(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
SMILESCSC[C@H](CCO)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-9-7-10(3-4-12(9)14(16)17)13-11(5-6-15)8-18-2/h3-4,7,11,13,15H,5-6,8H2,1-2H3/t11-/m0/s1
InChIKeyDLAUAWHWTYOTII-NSHDSACASA-N
MW270.35 g/mol
LogP2.43
Rot. Bonds7

About (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol

(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol (PubChem CID 95775344) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
PubChem CID95775344
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
SMILESCSC[C@H](CCO)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-9-7-10(3-4-12(9)14(16)17)13-11(5-6-15)8-18-2/h3-4,7,11,13,15H,5-6,8H2,1-2H3/t11-/m0/s1
InChIKeyDLAUAWHWTYOTII-NSHDSACASA-N
XLogP2.43
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol 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

(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol?
The IUPAC name of (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol (CID 95775344) is (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol is CSC[C@H](CCO)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol?
The InChIKey is DLAUAWHWTYOTII-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-7-10(3-4-12(9)14(16)17)13-11(5-6-15)8-18-2/h3-4,7,11,13,15H,5-6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol?
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol has a molecular weight of 270.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 95775344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).