(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol

C7H9F3S — CID 145039546

IUPAC(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
SMILESC=C(/C(=C\C)CS)C(F)(F)F
InChIInChI=1S/C7H9F3S/c1-3-6(4-11)5(2)7(8,9)10/h3,11H,2,4H2,1H3/b6-3-
InChIKeyUFEPSFFDVOMLBI-UTCJRWHESA-N
MW182.21 g/mol
LogP2.98
Rot. Bonds2

About (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol

(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol (PubChem CID 145039546) has the molecular formula C7H9F3S and a molecular weight of 182.21 g/mol. Its IUPAC name is (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
PubChem CID145039546
Molecular FormulaC7H9F3S
Molecular Weight182.21 g/mol
Exact Mass182.04
IUPAC Name(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
SMILESC=C(/C(=C\C)CS)C(F)(F)F
InChIInChI=1S/C7H9F3S/c1-3-6(4-11)5(2)7(8,9)10/h3,11H,2,4H2,1H3/b6-3-
InChIKeyUFEPSFFDVOMLBI-UTCJRWHESA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 52.98
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

(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
1-Methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91461096
(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)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 142046007
(3Z)-3,4-difluoro-2-methylidenehexa-3,5-diene-1-thiol
CID 142259058
[3-(Trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol
CID 142981240
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
CID 143345614
(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
CID 145032143
(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
CID 146542239

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol (CID 145039546) is (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol is C=C(/C(=C\C)CS)C(F)(F)F.
What is the InChIKey of (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol?
The InChIKey is UFEPSFFDVOMLBI-UTCJRWHESA-N. The full InChI is InChI=1S/C7H9F3S/c1-3-6(4-11)5(2)7(8,9)10/h3,11H,2,4H2,1H3/b6-3-.
What are the key properties of (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol?
(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol has a molecular weight of 182.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol is sourced from PubChem (CID 145039546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).