1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol

C19H29F3O2S — CID 21423815

IUPAC1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol
SMILESCCCCCCCCOCC(O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3O2S/c1-2-3-4-5-6-7-12-24-13-18(23)15-25-14-16-8-10-17(11-9-16)19(20,21)22/h8-11,18,23H,2-7,12-15H2,1H3
InChIKeyBTMBAXJEMYJSAY-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.68
Rot. Bonds13

About 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol

1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol (PubChem CID 21423815) has the molecular formula C19H29F3O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol
PubChem CID21423815
Molecular FormulaC19H29F3O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC Name1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol
SMILESCCCCCCCCOCC(O)CSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H29F3O2S/c1-2-3-4-5-6-7-12-24-13-18(23)15-25-14-16-8-10-17(11-9-16)19(20,21)22/h8-11,18,23H,2-7,12-15H2,1H3
InChIKeyBTMBAXJEMYJSAY-UHFFFAOYSA-N
XLogP5.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol?
The IUPAC name of 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol (CID 21423815) is 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol?
The canonical SMILES for 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol is CCCCCCCCOCC(O)CSCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol?
The InChIKey is BTMBAXJEMYJSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O2S/c1-2-3-4-5-6-7-12-24-13-18(23)15-25-14-16-8-10-17(11-9-16)19(20,21)22/h8-11,18,23H,2-7,12-15H2,1H3.
What are the key properties of 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol?
1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol has a molecular weight of 378.50 g/mol, XLogP of 5.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol is sourced from PubChem (CID 21423815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).