4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol

C12H15F3O3S — CID 171874969

IUPAC4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c13-12(14,15)7-18-9-3-1-8(2-4-9)11(17)10(16)5-6-19/h1-4,10-11,16-17,19H,5-7H2
InChIKeyIURCHEXVLBYMLA-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.34
Rot. Bonds6

About 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol

4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol (PubChem CID 171874969) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
PubChem CID171874969
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol
SMILESOC(CCS)C(O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c13-12(14,15)7-18-9-3-1-8(2-4-9)11(17)10(16)5-6-19/h1-4,10-11,16-17,19H,5-7H2
InChIKeyIURCHEXVLBYMLA-UHFFFAOYSA-N
XLogP2.34
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-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

1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
(2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol
CID 122579136
1-[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 171875121
4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
CID 171894727
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
1-[3-nitro-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875056
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873926
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
2-amino-1-[4-(2,2-difluoropropoxy)phenyl]propan-1-ol
CID 84802854
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol (CID 171874969) is 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol is OC(CCS)C(O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol?
The InChIKey is IURCHEXVLBYMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c13-12(14,15)7-18-9-3-1-8(2-4-9)11(17)10(16)5-6-19/h1-4,10-11,16-17,19H,5-7H2.
What are the key properties of 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol?
4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol has a molecular weight of 296.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171874969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).