1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol

C12H18FNOS — CID 54173310

IUPAC1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCSc1ccc(C(O)CNC(C)C)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(2)14-7-11(15)9-4-5-12(16-3)10(13)6-9/h4-6,8,11,14-15H,7H2,1-3H3
InChIKeyOWNJKTVRTLFDHV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.58
Rot. Bonds5

About 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol

1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol (PubChem CID 54173310) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
PubChem CID54173310
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCSc1ccc(C(O)CNC(C)C)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(2)14-7-11(15)9-4-5-12(16-3)10(13)6-9/h4-6,8,11,14-15H,7H2,1-3H3
InChIKeyOWNJKTVRTLFDHV-UHFFFAOYSA-N
XLogP2.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol (CID 54173310) is 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol is CSc1ccc(C(O)CNC(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The InChIKey is OWNJKTVRTLFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(2)14-7-11(15)9-4-5-12(16-3)10(13)6-9/h4-6,8,11,14-15H,7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol has a molecular weight of 243.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 54173310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).