[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

C12H11F3N2S2 — CID 20622980

IUPAC[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1Sc1ccccc1
InChIInChI=1S/C12H11F3N2S2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
InChIKeyUYMIPLLEBSBOEB-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.02
Rot. Bonds3

About [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (PubChem CID 20622980) has the molecular formula C12H11F3N2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
PubChem CID20622980
Molecular FormulaC12H11F3N2S2
Molecular Weight304.36 g/mol
Exact Mass304.03
IUPAC Name[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1Sc1ccccc1
InChIInChI=1S/C12H11F3N2S2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
InChIKeyUYMIPLLEBSBOEB-UHFFFAOYSA-N
XLogP4.02
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
3,5-Dimethyl-1-(1-phenylsulfanylethyl)pyrazole
CID 3838666
(NZ)-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230153
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559825
1,3,5-Trimethyl-4-phenylsulfanylpyrazole
CID 121011581
1-Methyl-5-phenylsulfanyl-3-prop-2-enylpyrazole
CID 135064294
N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473682
5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475829
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478613
1-methyl-5-(phenylsulfonyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478623
[1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2775498
5-Benzylsulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 4601523

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (CID 20622980) is [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is Cn1nc(C(F)(F)F)c(CS)c1Sc1ccccc1.
What is the InChIKey of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The InChIKey is UYMIPLLEBSBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3.
What are the key properties of [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol has a molecular weight of 304.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 20622980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).