[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol

C8H10F3NS — CID 143527388

IUPAC[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol
SMILESCC1NC(C(F)(F)F)=CC=C1CS
InChIInChI=1S/C8H10F3NS/c1-5-6(4-13)2-3-7(12-5)8(9,10)11/h2-3,5,12-13H,4H2,1H3
InChIKeyUJYWHKGWSKPKTH-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.28
Rot. Bonds1

About [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol

[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol (PubChem CID 143527388) has the molecular formula C8H10F3NS and a molecular weight of 209.24 g/mol. Its IUPAC name is [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol.

Molecular Properties

Compound Name[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol
PubChem CID143527388
Molecular FormulaC8H10F3NS
Molecular Weight209.24 g/mol
Exact Mass209.05
IUPAC Name[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol
SMILESCC1NC(C(F)(F)F)=CC=C1CS
InChIInChI=1S/C8H10F3NS/c1-5-6(4-13)2-3-7(12-5)8(9,10)11/h2-3,5,12-13H,4H2,1H3
InChIKeyUJYWHKGWSKPKTH-UHFFFAOYSA-N
XLogP2.28
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-3-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1,2-dihydropyridine-4-thiol
CID 89153871
(Z)-2-amino-2-[4-(ethylamino)-3-fluorocyclohexa-1,3-dien-1-yl]ethenethiol
CID 89425971
6-(1,1-Difluoroethyl)-3-methyl-1,2-dihydropyridine
CID 122429849
6-(1,1-Difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
CID 122429864
6-Methyl-2-sulfanyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 141149647
2-Methyl-6-propan-2-yl-4-(trifluoromethyl)-1,2-dihydropyridine
CID 153569836
2,6-Dimethyl-4-(trifluoromethyl)-1,2-dihydropyridine;ethane
CID 153569853
3,5-Difluoro-2-methyl-6-(methylamino)cyclohexa-2,4-diene-1-thiol
CID 163588621
4-Methyl-2-sulfanyl-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 19617763
2,6-Dimethyl-4-(trifluoromethyl)-1,2-dihydropyridine
CID 153569854
5,6-Dimethyl-3-(trifluoromethyl)-1,2-dihydropyridine
CID 162554042
(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol
CID 126728026

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol?
The IUPAC name of [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol (CID 143527388) is [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol.
What is the SMILES notation for [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol?
The canonical SMILES for [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol is CC1NC(C(F)(F)F)=CC=C1CS.
What is the InChIKey of [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol?
The InChIKey is UJYWHKGWSKPKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NS/c1-5-6(4-13)2-3-7(12-5)8(9,10)11/h2-3,5,12-13H,4H2,1H3.
What are the key properties of [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol?
[2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol has a molecular weight of 209.24 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methanethiol is sourced from PubChem (CID 143527388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).