2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol

C9H16N2OS — CID 12074287

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol
SMILESCc1cc(C)n(CCSCCO)n1
InChIInChI=1S/C9H16N2OS/c1-8-7-9(2)11(10-8)3-5-13-6-4-12/h7,12H,3-6H2,1-2H3
InChIKeyHBNBSNJKMCMGNL-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.23
Rot. Bonds5

About 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol

2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol (PubChem CID 12074287) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol
PubChem CID12074287
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol
SMILESCc1cc(C)n(CCSCCO)n1
InChIInChI=1S/C9H16N2OS/c1-8-7-9(2)11(10-8)3-5-13-6-4-12/h7,12H,3-6H2,1-2H3
InChIKeyHBNBSNJKMCMGNL-UHFFFAOYSA-N
XLogP1.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
CID 15763415
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]hydroxylamine
CID 122626197
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
2-[bis[(3,5-dimethylpyrazol-1-yl)methyl]amino]ethanol
CID 2755337
1-ethyl-3,5-dimethylpyrazole
CID 565993
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butan-1-ol
CID 64809852
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propane-1,2-diol
CID 115569666
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
CID 63810790
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
3-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 114230520
2-amino-4-(3,5-dimethylpyrazol-1-yl)butanenitrile
CID 63029530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol (CID 12074287) is 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol is Cc1cc(C)n(CCSCCO)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol?
The InChIKey is HBNBSNJKMCMGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-8-7-9(2)11(10-8)3-5-13-6-4-12/h7,12H,3-6H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol?
2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol has a molecular weight of 200.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol is sourced from PubChem (CID 12074287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).