5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol

C12H13F3OS — CID 134170685

IUPAC5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol
SMILESC=C(O)CCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-9(16)3-2-8-17-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,1-3,8H2
InChIKeyCAONMDWPXXTGJD-UHFFFAOYSA-N
MW262.30 g/mol
LogP4.65
Rot. Bonds5

About 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol

5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol (PubChem CID 134170685) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol
PubChem CID134170685
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol
SMILESC=C(O)CCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3OS/c1-9(16)3-2-8-17-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,1-3,8H2
InChIKeyCAONMDWPXXTGJD-UHFFFAOYSA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol (CID 134170685) is 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol is C=C(O)CCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol?
The InChIKey is CAONMDWPXXTGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c1-9(16)3-2-8-17-11-6-4-10(5-7-11)12(13,14)15/h4-7,16H,1-3,8H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol?
5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol has a molecular weight of 262.30 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]sulfanylpent-1-en-2-ol is sourced from PubChem (CID 134170685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).