3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol

C9H16N2O2S — CID 103729979

IUPAC3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol
SMILESCn1cc(CCSCC(O)CO)cn1
InChIInChI=1S/C9H16N2O2S/c1-11-5-8(4-10-11)2-3-14-7-9(13)6-12/h4-5,9,12-13H,2-3,6-7H2,1H3
InChIKeyPLOMUILBTAKLEU-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.05
Rot. Bonds6

About 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol

3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol (PubChem CID 103729979) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol
PubChem CID103729979
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol
SMILESCn1cc(CCSCC(O)CO)cn1
InChIInChI=1S/C9H16N2O2S/c1-11-5-8(4-10-11)2-3-14-7-9(13)6-12/h4-5,9,12-13H,2-3,6-7H2,1H3
InChIKeyPLOMUILBTAKLEU-UHFFFAOYSA-N
XLogP0.05
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
(2R)-3-[(1-methylpyrazol-4-yl)methylamino]propane-1,2-diol
CID 165487520
2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenol
CID 103721509
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
CID 103705727
1-cyclopropyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008389
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236
1-(4-bromophenyl)sulfanyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103008240
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779
3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]butan-1-amine
CID 103003171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol (CID 103729979) is 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol is Cn1cc(CCSCC(O)CO)cn1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol?
The InChIKey is PLOMUILBTAKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-11-5-8(4-10-11)2-3-14-7-9(13)6-12/h4-5,9,12-13H,2-3,6-7H2,1H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol?
3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol has a molecular weight of 216.31 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 103729979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).