1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

C11H13F3O3S — CID 170820747

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCOc1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C11H13F3O3S/c1-17-9-4-6(11(12,13)14)2-3-7(9)10(16)8(15)5-18/h2-4,8,10,15-16,18H,5H2,1H3
InChIKeyXYMHPYJHQSUFPY-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820747) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820747
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESCOc1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C11H13F3O3S/c1-17-9-4-6(11(12,13)14)2-3-7(9)10(16)8(15)5-18/h2-4,8,10,15-16,18H,5H2,1H3
InChIKeyXYMHPYJHQSUFPY-UHFFFAOYSA-N
XLogP2.04
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921398
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820747) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is COc1cc(C(F)(F)F)ccc1C(O)C(O)CS.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is XYMHPYJHQSUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-17-9-4-6(11(12,13)14)2-3-7(9)10(16)8(15)5-18/h2-4,8,10,15-16,18H,5H2,1H3.
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 282.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).