2-(3-amino-5-methylphenyl)sulfanylethanol

C9H13NOS — CID 112648757

IUPAC2-(3-amino-5-methylphenyl)sulfanylethanol
SMILESCc1cc(N)cc(SCCO)c1
InChIInChI=1S/C9H13NOS/c1-7-4-8(10)6-9(5-7)12-3-2-11/h4-6,11H,2-3,10H2,1H3
InChIKeyNAEAKDJOIOJYIM-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-amino-5-methylphenyl)sulfanylethanol

2-(3-amino-5-methylphenyl)sulfanylethanol (PubChem CID 112648757) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(3-amino-5-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(3-amino-5-methylphenyl)sulfanylethanol
PubChem CID112648757
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-(3-amino-5-methylphenyl)sulfanylethanol
SMILESCc1cc(N)cc(SCCO)c1
InChIInChI=1S/C9H13NOS/c1-7-4-8(10)6-9(5-7)12-3-2-11/h4-6,11H,2-3,10H2,1H3
InChIKeyNAEAKDJOIOJYIM-UHFFFAOYSA-N
XLogP1.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylphenyl)sulfanylethanol?
The IUPAC name of 2-(3-amino-5-methylphenyl)sulfanylethanol (CID 112648757) is 2-(3-amino-5-methylphenyl)sulfanylethanol.
What is the SMILES notation for 2-(3-amino-5-methylphenyl)sulfanylethanol?
The canonical SMILES for 2-(3-amino-5-methylphenyl)sulfanylethanol is Cc1cc(N)cc(SCCO)c1.
What is the InChIKey of 2-(3-amino-5-methylphenyl)sulfanylethanol?
The InChIKey is NAEAKDJOIOJYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-7-4-8(10)6-9(5-7)12-3-2-11/h4-6,11H,2-3,10H2,1H3.
What are the key properties of 2-(3-amino-5-methylphenyl)sulfanylethanol?
2-(3-amino-5-methylphenyl)sulfanylethanol has a molecular weight of 183.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylphenyl)sulfanylethanol is sourced from PubChem (CID 112648757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).