[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol

C9H9F3S — CID 142981240

IUPAC[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol
SMILESFC(F)(F)C1=CC=CCC(CS)=C1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8-4-2-1-3-7(5-8)6-13/h1-2,4-5,13H,3,6H2
InChIKeyUESFBTNQMZGKGP-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.29
Rot. Bonds1

About [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol

[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol (PubChem CID 142981240) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol.

Molecular Properties

Compound Name[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol
PubChem CID142981240
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol
SMILESFC(F)(F)C1=CC=CCC(CS)=C1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8-4-2-1-3-7(5-8)6-13/h1-2,4-5,13H,3,6H2
InChIKeyUESFBTNQMZGKGP-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-Fluorocyclohexa-1,5-dien-1-yl)methanethiol
CID 88562313
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
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
(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
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
CID 143345614
(3Z)-5-methylidene-7-methylsulfanyl-2-(trifluoromethyl)hepta-1,3-diene
CID 144530557
(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
CID 145032143
(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
CID 145039546
(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
CID 146542239

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol?
The IUPAC name of [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol (CID 142981240) is [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol.
What is the SMILES notation for [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol?
The canonical SMILES for [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol is FC(F)(F)C1=CC=CCC(CS)=C1.
What is the InChIKey of [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol?
The InChIKey is UESFBTNQMZGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)8-4-2-1-3-7(5-8)6-13/h1-2,4-5,13H,3,6H2.
What are the key properties of [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol?
[3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol has a molecular weight of 206.23 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanethiol is sourced from PubChem (CID 142981240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).