3-(4-amino-3-sulfanylphenyl)propan-1-ol

C9H13NOS — CID 116994229

IUPAC3-(4-amino-3-sulfanylphenyl)propan-1-ol
SMILESNc1ccc(CCCO)cc1S
InChIInChI=1S/C9H13NOS/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4,6,11-12H,1-2,5,10H2
InChIKeyLAUXPAYNRXKYPF-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.48
Rot. Bonds3

About 3-(4-amino-3-sulfanylphenyl)propan-1-ol

3-(4-amino-3-sulfanylphenyl)propan-1-ol (PubChem CID 116994229) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-(4-amino-3-sulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(4-amino-3-sulfanylphenyl)propan-1-ol
PubChem CID116994229
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-(4-amino-3-sulfanylphenyl)propan-1-ol
SMILESNc1ccc(CCCO)cc1S
InChIInChI=1S/C9H13NOS/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4,6,11-12H,1-2,5,10H2
InChIKeyLAUXPAYNRXKYPF-UHFFFAOYSA-N
XLogP1.48
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The IUPAC name of 3-(4-amino-3-sulfanylphenyl)propan-1-ol (CID 116994229) is 3-(4-amino-3-sulfanylphenyl)propan-1-ol.
What is the SMILES notation for 3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The canonical SMILES for 3-(4-amino-3-sulfanylphenyl)propan-1-ol is Nc1ccc(CCCO)cc1S.
What is the InChIKey of 3-(4-amino-3-sulfanylphenyl)propan-1-ol?
The InChIKey is LAUXPAYNRXKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c10-8-4-3-7(2-1-5-11)6-9(8)12/h3-4,6,11-12H,1-2,5,10H2.
What are the key properties of 3-(4-amino-3-sulfanylphenyl)propan-1-ol?
3-(4-amino-3-sulfanylphenyl)propan-1-ol has a molecular weight of 183.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-sulfanylphenyl)propan-1-ol is sourced from PubChem (CID 116994229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).