(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol

C7H7F3OS — CID 142042475

IUPAC(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)OC(F)(F)F
InChIInChI=1S/C7H7F3OS/c1-5(3-4-6(2)12)11-7(8,9)10/h3-4,12H,1-2H2/b4-3-
InChIKeyIOXGWQWOBDSRTD-ARJAWSKDSA-N
MW196.19 g/mol
LogP3.04
Rot. Bonds3

About (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol

(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol (PubChem CID 142042475) has the molecular formula C7H7F3OS and a molecular weight of 196.19 g/mol. Its IUPAC name is (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
PubChem CID142042475
Molecular FormulaC7H7F3OS
Molecular Weight196.19 g/mol
Exact Mass196.02
IUPAC Name(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)OC(F)(F)F
InChIInChI=1S/C7H7F3OS/c1-5(3-4-6(2)12)11-7(8,9)10/h3-4,12H,1-2H2/b4-3-
InChIKeyIOXGWQWOBDSRTD-ARJAWSKDSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
CID 144580682
ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
CID 143643726
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
(5Z)-N,N,3-trimethyl-4-methylidene-7-(trifluoromethoxy)octa-5,7-dien-1-amine
CID 145278538
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433
(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene
CID 144756555
(3Z,5Z)-7-fluorohepta-1,3,5-triene-2-thiol
CID 155374240
(3E)-5-bromo-3-(trifluoromethoxy)hexa-1,3,5-trien-2-ol
CID 178055051
(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 177209308
(2E,4Z)-3,8-dimethyl-6-methylidene-2-(trifluoromethoxy)nona-2,4-diene
CID 143344039
trifluoromethyl prop-2-enoate
CID 10197737
2-(trifluoromethoxy)but-1-ene
CID 90210903

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol (CID 142042475) is (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C)OC(F)(F)F.
What is the InChIKey of (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol?
The InChIKey is IOXGWQWOBDSRTD-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H7F3OS/c1-5(3-4-6(2)12)11-7(8,9)10/h3-4,12H,1-2H2/b4-3-.
What are the key properties of (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol?
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol has a molecular weight of 196.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 142042475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).