ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene

C13H23F3S — CID 145395031

IUPACethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
SMILESC=C/C(=C\C(=C)CC)SC(F)(F)F.CC.CC
InChIInChI=1S/C9H11F3S.2C2H6/c1-4-7(3)6-8(5-2)13-9(10,11)12;2*1-2/h5-6H,2-4H2,1H3;2*1-2H3/b8-6+;;
InChIKeyJSEKBCRZYMUFHB-OVGXCEQFSA-N
MW268.39 g/mol
LogP6.33
Rot. Bonds4

About ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene

ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene (PubChem CID 145395031) has the molecular formula C13H23F3S and a molecular weight of 268.39 g/mol. Its IUPAC name is ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene.

Molecular Properties

Compound Nameethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
PubChem CID145395031
Molecular FormulaC13H23F3S
Molecular Weight268.39 g/mol
Exact Mass268.15
IUPAC Nameethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
SMILESC=C/C(=C\C(=C)CC)SC(F)(F)F.CC.CC
InChIInChI=1S/C9H11F3S.2C2H6/c1-4-7(3)6-8(5-2)13-9(10,11)12;2*1-2/h5-6H,2-4H2,1H3;2*1-2H3/b8-6+;;
InChIKeyJSEKBCRZYMUFHB-OVGXCEQFSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.39
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
5-Methyl-2-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 88986577
(3E,5E)-5-ethyl-6-methyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 89130415
6-Methyl-3-(trifluoromethyl)deca-2,4,6-triene
CID 91064604
1,1,1-Trifluoro-4-(2-methylbut-3-en-2-ylsulfanyl)octa-3,5-diene
CID 91076316
(3E,5E)-3-(1,1-difluoroethyl)-6-methylocta-1,3,5-triene
CID 118153241
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
(3E)-4-(1,1-difluoroethyl)-3,6-dimethylhepta-1,3,5-triene
CID 132032812

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The IUPAC name of ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene (CID 145395031) is ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene.
What is the SMILES notation for ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The canonical SMILES for ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene is C=C/C(=C\C(=C)CC)SC(F)(F)F.CC.CC.
What is the InChIKey of ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
The InChIKey is JSEKBCRZYMUFHB-OVGXCEQFSA-N. The full InChI is InChI=1S/C9H11F3S.2C2H6/c1-4-7(3)6-8(5-2)13-9(10,11)12;2*1-2/h5-6H,2-4H2,1H3;2*1-2H3/b8-6+;;.
What are the key properties of ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene?
ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene has a molecular weight of 268.39 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene is sourced from PubChem (CID 145395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).