(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol

C12H18N2O3S — CID 96528599

IUPAC(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
SMILESCSC[C@](C)(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-9-6-10(4-5-11(9)14(16)17)13-7-12(2,15)8-18-3/h4-6,13,15H,7-8H2,1-3H3/t12-/m1/s1
InChIKeyDIGNIEWCYCBAFE-GFCCVEGCSA-N
MW270.35 g/mol
LogP2.43
Rot. Bonds6

About (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol

(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol (PubChem CID 96528599) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
PubChem CID96528599
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
SMILESCSC[C@](C)(O)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3S/c1-9-6-10(4-5-11(9)14(16)17)13-7-12(2,15)8-18-3/h4-6,13,15H,7-8H2,1-3H3/t12-/m1/s1
InChIKeyDIGNIEWCYCBAFE-GFCCVEGCSA-N
XLogP2.43
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Related Compounds

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CID 115886083
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CID 66178811
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol?
The IUPAC name of (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol (CID 96528599) is (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol?
The canonical SMILES for (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol is CSC[C@](C)(O)CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol?
The InChIKey is DIGNIEWCYCBAFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-6-10(4-5-11(9)14(16)17)13-7-12(2,15)8-18-3/h4-6,13,15H,7-8H2,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol?
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol has a molecular weight of 270.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 96528599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).