1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol

C13H18FNO2S — CID 113479901

IUPAC1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol
SMILESO=S1CCC(NCC(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FNO2S/c14-11-3-1-10(2-4-11)13(16)9-15-12-5-7-18(17)8-6-12/h1-4,12-13,15-16H,5-9H2
InChIKeyVDEHIWFYMAEKNS-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.36
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol

1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol (PubChem CID 113479901) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol
PubChem CID113479901
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol
SMILESO=S1CCC(NCC(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H18FNO2S/c14-11-3-1-10(2-4-11)13(16)9-15-12-5-7-18(17)8-6-12/h1-4,12-13,15-16H,5-9H2
InChIKeyVDEHIWFYMAEKNS-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(cyclopropylamino)-2-(4-fluorophenyl)propan-1-ol
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2-(cyclopropylamino)-1-(4-fluoro-3-nitrophenyl)ethanol
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2-[[3-(4-fluorophenyl)cyclobutyl]amino]-1-phenylethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol (CID 113479901) is 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol is O=S1CCC(NCC(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol?
The InChIKey is VDEHIWFYMAEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c14-11-3-1-10(2-4-11)13(16)9-15-12-5-7-18(17)8-6-12/h1-4,12-13,15-16H,5-9H2.
What are the key properties of 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol?
1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol has a molecular weight of 271.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(1-oxothian-4-yl)amino]ethanol is sourced from PubChem (CID 113479901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).