3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol

C10H13FO2S — CID 71862902

IUPAC3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(F)cc1
InChIInChI=1S/C10H13FO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2
InChIKeyCQTBRYCXSRLNKW-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.41
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol

3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 71862902) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID71862902
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(F)cc1
InChIInChI=1S/C10H13FO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2
InChIKeyCQTBRYCXSRLNKW-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzylsulfinyl)-3-ethoxy-2-propanol
CID 3670604
1,1,1-Trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
CID 44569912
2-(Benzylthio)ethanol
CID 77486
2-((2-Phenylethyl)thio)ethanol
CID 19605
1-(Benzylsulfinyl)-3-isopropoxy-2-propanol
CID 2843110
S-benzyl 2-hydroxypropanethioate
CID 303545
(2-Phenyl-1,3-dithiolan-4-yl)methanol
CID 474291
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
2-[1-(4-Fluorophenyl)propylsulfonyl]ethanol
CID 71857027
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 72105924
3-(Benzylsulfanyl)propan-1-ol
CID 346012

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol (CID 71862902) is 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is CQTBRYCXSRLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c11-9-3-1-8(2-4-9)6-14-7-10(13)5-12/h1-4,10,12-13H,5-7H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol?
3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 216.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 71862902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).