3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol

C9H16N2OS — CID 103705727

IUPAC3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1cnn(C)c1
InChIInChI=1S/C9H16N2OS/c1-7(12)8(2)13-6-9-4-10-11(3)5-9/h4-5,7-8,12H,6H2,1-3H3
InChIKeyTYSRHKCEDYCXLW-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.42
Rot. Bonds4

About 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol

3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol (PubChem CID 103705727) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
PubChem CID103705727
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1cnn(C)c1
InChIInChI=1S/C9H16N2OS/c1-7(12)8(2)13-6-9-4-10-11(3)5-9/h4-5,7-8,12H,6H2,1-3H3
InChIKeyTYSRHKCEDYCXLW-UHFFFAOYSA-N
XLogP1.42
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
3-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 80689060
3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]propane-1,2-diol
CID 103729979
dideuterio-(1-methylpyrazol-4-yl)methanol
CID 170523002
2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115768938
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540
1-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-amine
CID 66231493
1-[1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopropyl]ethanol
CID 106798118
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
ethane;4-ethyl-1-methylpyrazole
CID 143829284
4-ethoxy-1-(1-methylpyrazol-4-yl)pentan-3-ol
CID 103008145

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol (CID 103705727) is 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol is CC(O)C(C)SCc1cnn(C)c1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol?
The InChIKey is TYSRHKCEDYCXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(12)8(2)13-6-9-4-10-11(3)5-9/h4-5,7-8,12H,6H2,1-3H3.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol?
3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol has a molecular weight of 200.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 103705727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).