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

C11H15F3S — CID 143345615

IUPAC(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
InChIInChI=1S/C11H15F3S/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15/h3-6,15H,7-8H2,1-2H3/b6-5-,9-3+,10-4+
InChIKeyNQMJXSUNFDOMMR-RTTBPYAMSA-N
MW236.30 g/mol
LogP4.32
Rot. Bonds4

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

(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol (PubChem CID 143345615) has the molecular formula C11H15F3S and a molecular weight of 236.30 g/mol. Its IUPAC name is (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol.

Molecular Properties

Compound Name(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
PubChem CID143345615
Molecular FormulaC11H15F3S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name(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
InChIInChI=1S/C11H15F3S/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15/h3-6,15H,7-8H2,1-2H3/b6-5-,9-3+,10-4+
InChIKeyNQMJXSUNFDOMMR-RTTBPYAMSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 54.32
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

4-Butyl-1-(trifluoromethyl)thiopyran
CID 57052384
(4-Fluorocyclohexa-1,5-dien-1-yl)methanethiol
CID 88562313
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
2,2-Difluorohex-4-ene-1-thiol
CID 123351213
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
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
CID 138650594
(3Z,5E)-5-(trifluoromethyl)hepta-3,5-diene-2-thione
CID 142006488

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The IUPAC name of (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol (CID 143345615) is (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol.
What is the SMILES notation for (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The canonical SMILES for (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.
What is the InChIKey of (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
The InChIKey is NQMJXSUNFDOMMR-RTTBPYAMSA-N. The full InChI is InChI=1S/C11H15F3S/c1-3-9(7-11(12,13)14)5-6-10(4-2)8-15/h3-6,15H,7-8H2,1-2H3/b6-5-,9-3+,10-4+.
What are the key properties of (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol?
(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol has a molecular weight of 236.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol is sourced from PubChem (CID 143345615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).