3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol

C12H18N2O3S — CID 102605201

IUPAC3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-8-5-4-6-10(12(8)14(16)17)13-9(2)11(7-15)18-3/h4-6,9,11,13,15H,7H2,1-3H3
InChIKeyGJNJQERNOAJVEB-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.43
Rot. Bonds6

About 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol

3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 102605201) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
PubChem CID102605201
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-8-5-4-6-10(12(8)14(16)17)13-9(2)11(7-15)18-3/h4-6,9,11,13,15H,7H2,1-3H3
InChIKeyGJNJQERNOAJVEB-UHFFFAOYSA-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

3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106163685
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol (CID 102605201) is 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is GJNJQERNOAJVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-5-4-6-10(12(8)14(16)17)13-9(2)11(7-15)18-3/h4-6,9,11,13,15H,7H2,1-3H3.
What are the key properties of 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-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 3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 102605201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).