3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol

C13H17F3OS — CID 163425985

IUPAC3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol
SMILESCC(C)=C(CO)SCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C13H17F3OS/c1-9(2)12(7-17)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-5,11,17H,6-8H2,1-2H3
InChIKeyAMOJANISRSOYGO-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.07
Rot. Bonds4

About 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol

3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol (PubChem CID 163425985) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol
PubChem CID163425985
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol
SMILESCC(C)=C(CO)SCC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C13H17F3OS/c1-9(2)12(7-17)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-5,11,17H,6-8H2,1-2H3
InChIKeyAMOJANISRSOYGO-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol with MolForge

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Related Compounds

[(2R)-2-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydrothiophen-5-yl]methanol
CID 89416457
4-Ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol
CID 123333858
[(4Z,6Z,9Z)-2-methyl-8-methylidene-2,3-dihydrothiecin-10-yl]methanol
CID 144677055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol (CID 163425985) is 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol is CC(C)=C(CO)SCC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol?
The InChIKey is AMOJANISRSOYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-9(2)12(7-17)18-8-10-3-5-11(6-4-10)13(14,15)16/h3-5,11,17H,6-8H2,1-2H3.
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol?
3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol has a molecular weight of 278.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol is sourced from PubChem (CID 163425985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).