1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H13FO3S — CID 170819789

IUPAC1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOCc1cccc(C(O)C(O)CS)c1F
InChIInChI=1S/C10H13FO3S/c11-9-6(4-12)2-1-3-7(9)10(14)8(13)5-15/h1-3,8,10,12-15H,4-5H2
InChIKeyXNTZEUJDZOLJDO-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.64
Rot. Bonds4

About 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170819789) has the molecular formula C10H13FO3S and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170819789
Molecular FormulaC10H13FO3S
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOCc1cccc(C(O)C(O)CS)c1F
InChIInChI=1S/C10H13FO3S/c11-9-6(4-12)2-1-3-7(9)10(14)8(13)5-15/h1-3,8,10,12-15H,4-5H2
InChIKeyXNTZEUJDZOLJDO-UHFFFAOYSA-N
XLogP0.64
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanamide
CID 171868077
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866017
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
1-(3-hydroxy-2-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819508
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
1-(2-fluoro-3-methoxyphenyl)propane-1,2,3-triol
CID 170819054
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170819789) is 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol is OCc1cccc(C(O)C(O)CS)c1F.
What is the InChIKey of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is XNTZEUJDZOLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3S/c11-9-6(4-12)2-1-3-7(9)10(14)8(13)5-15/h1-3,8,10,12-15H,4-5H2.
What are the key properties of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 232.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).