1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol

C10H12F2O2S — CID 171873664

IUPAC1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(F)cc1F
InChIInChI=1S/C10H12F2O2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyJTZOFTWTSBEVML-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.68
Rot. Bonds4

About 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol

1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873664) has the molecular formula C10H12F2O2S and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873664
Molecular FormulaC10H12F2O2S
Molecular Weight234.27 g/mol
Exact Mass234.05
IUPAC Name1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(F)cc1F
InChIInChI=1S/C10H12F2O2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2
InChIKeyJTZOFTWTSBEVML-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031
1-(2,4-difluorophenyl)-3-sulfanylpropan-1-ol
CID 116830989
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)-5-fluorophenyl]ethanone
CID 171874421
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874440
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
(2,4-difluorophenyl)methanediol
CID 91089962
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
3-(1,2-dihydroxy-4-sulfanylbutyl)-4-fluorobenzaldehyde
CID 171874000
1-(2,4-difluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103310549

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171873664) is 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is JTZOFTWTSBEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2S/c11-6-1-2-7(8(12)5-6)10(14)9(13)3-4-15/h1-2,5,9-10,13-15H,3-4H2.
What are the key properties of 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol?
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 234.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).