4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol

C10H12F3NO2S — CID 171874500

IUPAC4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol
SMILESOC(CCS)C(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)8-3-1-2-6(14-8)9(16)7(15)4-5-17/h1-3,7,9,15-17H,4-5H2
InChIKeyRJEUGBZQOFHUIJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.81
Rot. Bonds4

About 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol

4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol (PubChem CID 171874500) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol.

Molecular Properties

Compound Name4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol
PubChem CID171874500
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol
SMILESOC(CCS)C(O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)8-3-1-2-6(14-8)9(16)7(15)4-5-17/h1-3,7,9,15-17H,4-5H2
InChIKeyRJEUGBZQOFHUIJ-UHFFFAOYSA-N
XLogP1.81
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol?
The IUPAC name of 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol (CID 171874500) is 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol.
What is the SMILES notation for 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol?
The canonical SMILES for 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol is OC(CCS)C(O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol?
The InChIKey is RJEUGBZQOFHUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c11-10(12,13)8-3-1-2-6(14-8)9(16)7(15)4-5-17/h1-3,7,9,15-17H,4-5H2.
What are the key properties of 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol?
4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol has a molecular weight of 267.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]butane-1,2-diol is sourced from PubChem (CID 171874500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).