3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol

C11H15IN2O3S — CID 106158863

IUPAC3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O3S/c1-7(11(6-15)18-2)13-10-4-3-8(14(16)17)5-9(10)12/h3-5,7,11,13,15H,6H2,1-2H3
InChIKeyGNQIUONZZQXNTN-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.72
Rot. Bonds6

About 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol

3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol (PubChem CID 106158863) has the molecular formula C11H15IN2O3S and a molecular weight of 382.22 g/mol. Its IUPAC name is 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
PubChem CID106158863
Molecular FormulaC11H15IN2O3S
Molecular Weight382.22 g/mol
Exact Mass381.98
IUPAC Name3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H15IN2O3S/c1-7(11(6-15)18-2)13-10-4-3-8(14(16)17)5-9(10)12/h3-5,7,11,13,15H,6H2,1-2H3
InChIKeyGNQIUONZZQXNTN-UHFFFAOYSA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-nitrobenzoic acid
CID 106161932
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106163685
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol (CID 106158863) is 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol?
The InChIKey is GNQIUONZZQXNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3S/c1-7(11(6-15)18-2)13-10-4-3-8(14(16)17)5-9(10)12/h3-5,7,11,13,15H,6H2,1-2H3.
What are the key properties of 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol?
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol has a molecular weight of 382.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106158863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).