1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H10F4O2S — CID 170820400

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H10F4O2S/c11-7-2-1-5(10(12,13)14)3-6(7)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2
InChIKeyZKRWZDBGJVUVEM-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.17
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820400) has the molecular formula C10H10F4O2S and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820400
Molecular FormulaC10H10F4O2S
Molecular Weight270.25 g/mol
Exact Mass270.03
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H10F4O2S/c11-7-2-1-5(10(12,13)14)3-6(7)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2
InChIKeyZKRWZDBGJVUVEM-UHFFFAOYSA-N
XLogP2.17
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.17
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

4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
CID 162623169
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
1-chloro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 69345196
benzyl N-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856446

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820400) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is ZKRWZDBGJVUVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O2S/c11-7-2-1-5(10(12,13)14)3-6(7)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 270.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).