1-amino-1-(4-sulfanylphenyl)propan-2-ol

C9H13NOS — CID 55292846

IUPAC1-amino-1-(4-sulfanylphenyl)propan-2-ol
SMILESCC(O)C(N)c1ccc(S)cc1
InChIInChI=1S/C9H13NOS/c1-6(11)9(10)7-2-4-8(12)5-3-7/h2-6,9,11-12H,10H2,1H3
InChIKeyUJTNOVQMJDFINX-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.36
Rot. Bonds2

About 1-amino-1-(4-sulfanylphenyl)propan-2-ol

1-amino-1-(4-sulfanylphenyl)propan-2-ol (PubChem CID 55292846) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-amino-1-(4-sulfanylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-amino-1-(4-sulfanylphenyl)propan-2-ol
PubChem CID55292846
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-amino-1-(4-sulfanylphenyl)propan-2-ol
SMILESCC(O)C(N)c1ccc(S)cc1
InChIInChI=1S/C9H13NOS/c1-6(11)9(10)7-2-4-8(12)5-3-7/h2-6,9,11-12H,10H2,1H3
InChIKeyUJTNOVQMJDFINX-UHFFFAOYSA-N
XLogP1.36
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-amino-2-hydroxypropyl]phenol
CID 130840642
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)propan-2-ol;hydrochloride
CID 171162397
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(1R,2R)-1-amino-1-(4-bromophenyl)propan-2-ol
CID 59069368
(1R,2S)-1-amino-1-[4-(methylamino)phenyl]propan-2-ol
CID 130779699
(1R,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol
CID 93284110
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
4-[(1S,2S)-1-amino-2-hydroxypropyl]benzamide
CID 130706174
(1S,2R)-1-amino-1-(4-ethylphenyl)propan-2-ol;hydrochloride
CID 171270161
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzamide
CID 131145263

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(4-sulfanylphenyl)propan-2-ol?
The IUPAC name of 1-amino-1-(4-sulfanylphenyl)propan-2-ol (CID 55292846) is 1-amino-1-(4-sulfanylphenyl)propan-2-ol.
What is the SMILES notation for 1-amino-1-(4-sulfanylphenyl)propan-2-ol?
The canonical SMILES for 1-amino-1-(4-sulfanylphenyl)propan-2-ol is CC(O)C(N)c1ccc(S)cc1.
What is the InChIKey of 1-amino-1-(4-sulfanylphenyl)propan-2-ol?
The InChIKey is UJTNOVQMJDFINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-6(11)9(10)7-2-4-8(12)5-3-7/h2-6,9,11-12H,10H2,1H3.
What are the key properties of 1-amino-1-(4-sulfanylphenyl)propan-2-ol?
1-amino-1-(4-sulfanylphenyl)propan-2-ol has a molecular weight of 183.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(4-sulfanylphenyl)propan-2-ol is sourced from PubChem (CID 55292846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).