2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol

C9H12N2O3S — CID 62188441

IUPAC2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
SMILESNc1ccc(CSCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c10-8-2-1-7(6-15-4-3-12)5-9(8)11(13)14/h1-2,5,12H,3-4,6,10H2
InChIKeyLTWONDDOJXEKHB-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.40
Rot. Bonds5

About 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol

2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol (PubChem CID 62188441) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
PubChem CID62188441
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
SMILESNc1ccc(CSCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3S/c10-8-2-1-7(6-15-4-3-12)5-9(8)11(13)14/h1-2,5,12H,3-4,6,10H2
InChIKeyLTWONDDOJXEKHB-UHFFFAOYSA-N
XLogP1.40
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]ethanol
CID 62252510
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
CID 62769498
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol (CID 62188441) is 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol is Nc1ccc(CSCCO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol?
The InChIKey is LTWONDDOJXEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c10-8-2-1-7(6-15-4-3-12)5-9(8)11(13)14/h1-2,5,12H,3-4,6,10H2.
What are the key properties of 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol?
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol has a molecular weight of 228.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 62188441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).