3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol

C12H18N2O4S — CID 103820027

IUPAC3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)c1
InChIInChI=1S/C12H18N2O4S/c1-8(12(7-15)19-3)13-10-6-9(18-2)4-5-11(10)14(16)17/h4-6,8,12-13,15H,7H2,1-3H3
InChIKeyJVLQMHFLPIAXCM-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.13
Rot. Bonds7

About 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol

3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 103820027) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
PubChem CID103820027
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCOc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)c1
InChIInChI=1S/C12H18N2O4S/c1-8(12(7-15)19-3)13-10-6-9(18-2)4-5-11(10)14(16)17/h4-6,8,12-13,15H,7H2,1-3H3
InChIKeyJVLQMHFLPIAXCM-UHFFFAOYSA-N
XLogP2.13
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
1-N',1-N'-diethyl-1-N-(5-methoxy-2-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922707
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline
CID 79033713

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol (CID 103820027) is 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol is COc1ccc([N+](=O)[O-])c(NC(C)C(CO)SC)c1.
What is the InChIKey of 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is JVLQMHFLPIAXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(12(7-15)19-3)13-10-6-9(18-2)4-5-11(10)14(16)17/h4-6,8,12-13,15H,7H2,1-3H3.
What are the key properties of 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol?
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 286.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103820027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).