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

C12H15F3O2S — CID 171874604

IUPAC1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(F)(F)F)ccc1C(O)C(O)CCS
InChIInChI=1S/C12H15F3O2S/c1-7-6-8(12(13,14)15)2-3-9(7)11(17)10(16)4-5-18/h2-3,6,10-11,16-18H,4-5H2,1H3
InChIKeyCDEQEWMCPOFGJV-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.73
Rot. Bonds4

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

1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874604) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874604
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(F)(F)F)ccc1C(O)C(O)CCS
InChIInChI=1S/C12H15F3O2S/c1-7-6-8(12(13,14)15)2-3-9(7)11(17)10(16)4-5-18/h2-3,6,10-11,16-18H,4-5H2,1H3
InChIKeyCDEQEWMCPOFGJV-UHFFFAOYSA-N
XLogP2.73
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.73
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

1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
(2,3-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751424
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
[2-methyl-4-(trifluoromethyl)phenyl]-phenylmethanol
CID 102751287

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171874604) is 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is Cc1cc(C(F)(F)F)ccc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is CDEQEWMCPOFGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-7-6-8(12(13,14)15)2-3-9(7)11(17)10(16)4-5-18/h2-3,6,10-11,16-18H,4-5H2,1H3.
What are the key properties of 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 280.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).