1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol

C11H12F4O2S — CID 171874618

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H12F4O2S/c12-9-6(10(17)8(16)4-5-18)2-1-3-7(9)11(13,14)15/h1-3,8,10,16-18H,4-5H2
InChIKeyXGZWANGWPVFZOJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol

1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874618) has the molecular formula C11H12F4O2S and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874618
Molecular FormulaC11H12F4O2S
Molecular Weight284.27 g/mol
Exact Mass284.05
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H12F4O2S/c12-9-6(10(17)8(16)4-5-18)2-1-3-7(9)11(13,14)15/h1-3,8,10,16-18H,4-5H2
InChIKeyXGZWANGWPVFZOJ-UHFFFAOYSA-N
XLogP2.56
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.56
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-azido-1-[2-fluoro-3-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171879991
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
1-(2,3-difluorophenyl)pentane-1,2-diol
CID 103454950
(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-phenylmethanol
CID 162539234
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol
CID 171874500
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171874618) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is XGZWANGWPVFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O2S/c12-9-6(10(17)8(16)4-5-18)2-1-3-7(9)11(13,14)15/h1-3,8,10,16-18H,4-5H2.
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 284.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).