[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol

C8H9F3OS — CID 162553767

IUPAC[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol
SMILESFC(F)(F)OC1=CC=C(CS)CC1
InChIInChI=1S/C8H9F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1,3,13H,2,4-5H2
InChIKeyOTCCHWMRHZWBAM-UHFFFAOYSA-N
MW210.22 g/mol
LogP3.06
Rot. Bonds2

About [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol

[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol (PubChem CID 162553767) has the molecular formula C8H9F3OS and a molecular weight of 210.22 g/mol. Its IUPAC name is [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol
PubChem CID162553767
Molecular FormulaC8H9F3OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol
SMILESFC(F)(F)OC1=CC=C(CS)CC1
InChIInChI=1S/C8H9F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1,3,13H,2,4-5H2
InChIKeyOTCCHWMRHZWBAM-UHFFFAOYSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol?
The IUPAC name of [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol (CID 162553767) is [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol.
What is the SMILES notation for [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol?
The canonical SMILES for [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol is FC(F)(F)OC1=CC=C(CS)CC1.
What is the InChIKey of [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol?
The InChIKey is OTCCHWMRHZWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1,3,13H,2,4-5H2.
What are the key properties of [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol?
[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol has a molecular weight of 210.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanethiol is sourced from PubChem (CID 162553767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).