ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol

C13H21F3S — CID 143345614

IUPACethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
SMILESC/C=C(\C=C/C(=C\C)CS)CC(F)(F)F.CC
InChIInChI=1S/C11H15F3S.C2H6/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15;1-2/h3-6,15H,7-8H2,1-2H3;1-2H3/b6-5-,9-3+,10-4+;
InChIKeySCXPQCBBRCYECT-ORXQRZQCSA-N
MW266.37 g/mol
LogP5.34
Rot. Bonds4

About ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol

ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol (PubChem CID 143345614) has the molecular formula C13H21F3S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol.

Molecular Properties

Compound Nameethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
PubChem CID143345614
Molecular FormulaC13H21F3S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Nameethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
SMILESC/C=C(\C=C/C(=C\C)CS)CC(F)(F)F.CC
InChIInChI=1S/C11H15F3S.C2H6/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15;1-2/h3-6,15H,7-8H2,1-2H3;1-2H3/b6-5-,9-3+,10-4+;
InChIKeySCXPQCBBRCYECT-ORXQRZQCSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.37
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
CID 91181752
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
2-Ethenylidene-4,6-difluorohepta-3,5-diene-1-thiol
CID 123538472
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(3Z,5Z,7Z,9Z)-2,9,10-trifluoro-5-(fluoromethylidene)-3,8-dimethyl-7-[(E)-2-methylsulfanylethenyl]undeca-1,3,7,9-tetraene
CID 138511414
(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
CID 138650594
(3Z)-3,4-difluoro-2-methylidenehexa-3,5-diene-1-thiol
CID 142259058
(4-Fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
CID 142981239

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The IUPAC name of ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol (CID 143345614) is ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol.
What is the SMILES notation for ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The canonical SMILES for ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol is C/C=C(\C=C/C(=C\C)CS)CC(F)(F)F.CC.
What is the InChIKey of ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The InChIKey is SCXPQCBBRCYECT-ORXQRZQCSA-N. The full InChI is InChI=1S/C11H15F3S.C2H6/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15;1-2/h3-6,15H,7-8H2,1-2H3;1-2H3/b6-5-,9-3+,10-4+;.
What are the key properties of ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol has a molecular weight of 266.37 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol is sourced from PubChem (CID 143345614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).