4-amino-1-phenylbutane-2-thiol

C10H15NS — CID 87625270

IUPAC4-amino-1-phenylbutane-2-thiol
SMILESNCCC(S)Cc1ccccc1
InChIInChI=1S/C10H15NS/c11-7-6-10(12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2
InChIKeyWOLYNOZKXOFVMQ-UHFFFAOYSA-N
MW181.30 g/mol
LogP1.88
Rot. Bonds4

About 4-amino-1-phenylbutane-2-thiol

4-amino-1-phenylbutane-2-thiol (PubChem CID 87625270) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 4-amino-1-phenylbutane-2-thiol.

Molecular Properties

Compound Name4-amino-1-phenylbutane-2-thiol
PubChem CID87625270
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name4-amino-1-phenylbutane-2-thiol
SMILESNCCC(S)Cc1ccccc1
InChIInChI=1S/C10H15NS/c11-7-6-10(12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2
InChIKeyWOLYNOZKXOFVMQ-UHFFFAOYSA-N
XLogP1.88
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-benzylbutanoic acid
CID 16679765
(3S)-3-benzyl-4,4-dimethylhexan-1-amine
CID 71001493
(1S)-1-chloro-2-phenylethanethiol
CID 124584825
4-fluoro-5-phenylpentan-1-amine
CID 83855308
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
2-benzyl-3-phenylpropan-1-amine;hydrochloride
CID 75481010
5-phenylpentane-1,3-diamine
CID 68702978
4-phenyl-3-(1H-pyrrol-2-yl)butan-1-amine
CID 57150661
1,5-diphenyl-4-sulfanylpentan-2-one
CID 87477477
2-phenylethane-1,1-diamine;dihydrochloride
CID 90190453
1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
CID 160760295

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-phenylbutane-2-thiol?
The IUPAC name of 4-amino-1-phenylbutane-2-thiol (CID 87625270) is 4-amino-1-phenylbutane-2-thiol.
What is the SMILES notation for 4-amino-1-phenylbutane-2-thiol?
The canonical SMILES for 4-amino-1-phenylbutane-2-thiol is NCCC(S)Cc1ccccc1.
What is the InChIKey of 4-amino-1-phenylbutane-2-thiol?
The InChIKey is WOLYNOZKXOFVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c11-7-6-10(12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2.
What are the key properties of 4-amino-1-phenylbutane-2-thiol?
4-amino-1-phenylbutane-2-thiol has a molecular weight of 181.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-phenylbutane-2-thiol is sourced from PubChem (CID 87625270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).