3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol

C16H14ClF3OS — CID 23399169

IUPAC3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2
InChIKeyREHDRKLIXAGASB-UHFFFAOYSA-N
MW346.80 g/mol
LogP5.43
Rot. Bonds5

About 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol

3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (PubChem CID 23399169) has the molecular formula C16H14ClF3OS and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
PubChem CID23399169
Molecular FormulaC16H14ClF3OS
Molecular Weight346.80 g/mol
Exact Mass346.04
IUPAC Name3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C16H14ClF3OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2
InChIKeyREHDRKLIXAGASB-UHFFFAOYSA-N
XLogP5.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.80
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
CID 25029835
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 25030104
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25030105
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
CID 25030318
3-[2-Chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 58022590
3-[2-Fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 58022620

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The IUPAC name of 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (CID 23399169) is 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is OCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The InChIKey is REHDRKLIXAGASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2.
What are the key properties of 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol has a molecular weight of 346.80 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 23399169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).