(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol

C9H11F3S — CID 143342423

IUPAC(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol
SMILESC=C(/C=C\C=C(/C)C(F)(F)F)CS
InChIInChI=1S/C9H11F3S/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3-5,13H,1,6H2,2H3/b4-3-,8-5+
InChIKeySTVFMCKMDXANTP-HMRFFJRGSA-N
MW208.25 g/mol
LogP3.54
Rot. Bonds3

About (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol

(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol (PubChem CID 143342423) has the molecular formula C9H11F3S and a molecular weight of 208.25 g/mol. Its IUPAC name is (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol.

Molecular Properties

Compound Name(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol
PubChem CID143342423
Molecular FormulaC9H11F3S
Molecular Weight208.25 g/mol
Exact Mass208.05
IUPAC Name(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol
SMILESC=C(/C=C\C=C(/C)C(F)(F)F)CS
InChIInChI=1S/C9H11F3S/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3-5,13H,1,6H2,2H3/b4-3-,8-5+
InChIKeySTVFMCKMDXANTP-HMRFFJRGSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.54
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
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
(3E)-6-fluoro-3-methylhepta-3,5-dienethial
CID 123390603
2-Ethenylidene-4,6-difluorohepta-3,5-diene-1-thiol
CID 123538472
(E)-2-ethyl-4-fluoro-4-methylpent-2-ene-1-thiol
CID 130392781
[(3Z,5E)-5-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl] thiohypofluorite
CID 134242094
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
(1E,3Z)-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)hexa-1,3,5-triene-1-thiol
CID 138650594
3-Fluoro-2-methylcyclohepta-1,3,5-triene-1-thiol
CID 141768819
[(2E,4Z)-2-ethenylhepta-2,4-dienyl] thiohypofluorite
CID 141824765
(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 141981513
(3Z,5E)-5-(trifluoromethyl)hepta-3,5-diene-2-thione
CID 142006488

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol?
The IUPAC name of (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol (CID 143342423) is (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol.
What is the SMILES notation for (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol?
The canonical SMILES for (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol is C=C(/C=C\C=C(/C)C(F)(F)F)CS.
What is the InChIKey of (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol?
The InChIKey is STVFMCKMDXANTP-HMRFFJRGSA-N. The full InChI is InChI=1S/C9H11F3S/c1-7(6-13)4-3-5-8(2)9(10,11)12/h3-5,13H,1,6H2,2H3/b4-3-,8-5+.
What are the key properties of (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol?
(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol has a molecular weight of 208.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol is sourced from PubChem (CID 143342423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).