3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol

C10H14N2O3S — CID 107772754

IUPAC3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-4-8(11)3-9(5-10)12(14)15/h3-7,13H,11H2,1-2H3
InChIKeyZEIZJSYUFCOOCC-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.04
Rot. Bonds4

About 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol

3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol (PubChem CID 107772754) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
PubChem CID107772754
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-4-8(11)3-9(5-10)12(14)15/h3-7,13H,11H2,1-2H3
InChIKeyZEIZJSYUFCOOCC-UHFFFAOYSA-N
XLogP2.04
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(5-nitropyrimidin-2-yl)sulfanylbutan-2-ol
CID 104626115
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044
3-(3-chlorophenyl)sulfanyl-5-nitroaniline
CID 80891991
(3-butan-2-ylsulfanyl-5-nitrophenyl)hydrazine
CID 80924770
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?
The IUPAC name of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol (CID 107772754) is 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol is CC(O)C(C)Sc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?
The InChIKey is ZEIZJSYUFCOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(13)7(2)16-10-4-8(11)3-9(5-10)12(14)15/h3-7,13H,11H2,1-2H3.
What are the key properties of 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol?
3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol has a molecular weight of 242.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-nitrophenyl)sulfanylbutan-2-ol is sourced from PubChem (CID 107772754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).