3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol

C11H13F3O2S — CID 79682663

IUPAC3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c12-11(13,14)9-3-1-8(2-4-9)6-17-7-10(16)5-15/h1-4,10,15-16H,5-7H2
InChIKeyDYZQXFXFJQRXOY-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.29
Rot. Bonds5

About 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol

3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol (PubChem CID 79682663) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
PubChem CID79682663
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c12-11(13,14)9-3-1-8(2-4-9)6-17-7-10(16)5-15/h1-4,10,15-16H,5-7H2
InChIKeyDYZQXFXFJQRXOY-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
CID 170066033
2-methyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-amine
CID 66224015
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049217
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol (CID 79682663) is 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol?
The InChIKey is DYZQXFXFJQRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c12-11(13,14)9-3-1-8(2-4-9)6-17-7-10(16)5-15/h1-4,10,15-16H,5-7H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol?
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol has a molecular weight of 266.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).