3-amino-2-(4-fluorophenyl)propane-1-thiol

C9H12FNS — CID 117245030

IUPAC3-amino-2-(4-fluorophenyl)propane-1-thiol
SMILESNCC(CS)c1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,12H,5-6,11H2
InChIKeyOMXJOKCJEOOBPZ-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.80
Rot. Bonds3

About 3-amino-2-(4-fluorophenyl)propane-1-thiol

3-amino-2-(4-fluorophenyl)propane-1-thiol (PubChem CID 117245030) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-amino-2-(4-fluorophenyl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-2-(4-fluorophenyl)propane-1-thiol
PubChem CID117245030
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name3-amino-2-(4-fluorophenyl)propane-1-thiol
SMILESNCC(CS)c1ccc(F)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,12H,5-6,11H2
InChIKeyOMXJOKCJEOOBPZ-UHFFFAOYSA-N
XLogP1.80
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.80
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

(2S)-3-amino-2-(4-fluorophenyl)propan-1-ol
CID 46911819
(2S)-3-amino-2-(4-fluorophenyl)propan-1-ol;hydrochloride
CID 91810279
2-(4-fluorophenyl)hexan-1-amine
CID 79442321
2-(4-fluorophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 82077975
2-(4-fluorophenyl)-6-methylheptan-1-amine
CID 83169540
2-(4-fluorophenyl)-4-methylhexan-1-amine
CID 79441509
2-(4-fluorophenyl)heptan-1-amine
CID 79442393
3-ethylperoxy-2-(4-fluorophenyl)propan-1-amine
CID 88585550
4-(4-fluorophenoxy)-2-(4-fluorophenyl)butan-1-amine
CID 82138081
2-(4-bromophenyl)-3-(4-fluorophenyl)propan-1-amine
CID 79441901
2-[1-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 83930930
3-(3-fluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 15014589

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-fluorophenyl)propane-1-thiol?
The IUPAC name of 3-amino-2-(4-fluorophenyl)propane-1-thiol (CID 117245030) is 3-amino-2-(4-fluorophenyl)propane-1-thiol.
What is the SMILES notation for 3-amino-2-(4-fluorophenyl)propane-1-thiol?
The canonical SMILES for 3-amino-2-(4-fluorophenyl)propane-1-thiol is NCC(CS)c1ccc(F)cc1.
What is the InChIKey of 3-amino-2-(4-fluorophenyl)propane-1-thiol?
The InChIKey is OMXJOKCJEOOBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,12H,5-6,11H2.
What are the key properties of 3-amino-2-(4-fluorophenyl)propane-1-thiol?
3-amino-2-(4-fluorophenyl)propane-1-thiol has a molecular weight of 185.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-fluorophenyl)propane-1-thiol is sourced from PubChem (CID 117245030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).