1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol

C12H22N2OS — CID 103008171

IUPAC1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol
SMILESCCC(C)SCC(O)CCc1ccnn1C
InChIInChI=1S/C12H22N2OS/c1-4-10(2)16-9-12(15)6-5-11-7-8-13-14(11)3/h7-8,10,12,15H,4-6,9H2,1-3H3
InChIKeyOCXGCWCWOUCGNK-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.25
Rot. Bonds7

About 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol

1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol (PubChem CID 103008171) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol
PubChem CID103008171
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol
SMILESCCC(C)SCC(O)CCc1ccnn1C
InChIInChI=1S/C12H22N2OS/c1-4-10(2)16-9-12(15)6-5-11-7-8-13-14(11)3/h7-8,10,12,15H,4-6,9H2,1-3H3
InChIKeyOCXGCWCWOUCGNK-UHFFFAOYSA-N
XLogP2.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 64516316
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CID 103028111
1-(2-methylpyrazol-3-yl)hexane-3,4-diol
CID 103454643
6-(2-methylpyrazol-3-yl)hexane-1,4-diol
CID 106677975
4-methoxy-1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 103008347
4-(2-methylpyrazol-3-yl)-1-propan-2-ylsulfanylbutan-2-amine
CID 103010442
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
6-ethoxy-1-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103028081
1-(2-methylpyrazol-3-yl)pentan-3-amine
CID 64505334
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
5-(3-chlorobutyl)-1-methylpyrazole
CID 64514221
1-(tert-butylamino)-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103017776

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol?
The IUPAC name of 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol (CID 103008171) is 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol.
What is the SMILES notation for 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol?
The canonical SMILES for 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol is CCC(C)SCC(O)CCc1ccnn1C.
What is the InChIKey of 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol?
The InChIKey is OCXGCWCWOUCGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-4-10(2)16-9-12(15)6-5-11-7-8-13-14(11)3/h7-8,10,12,15H,4-6,9H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol?
1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol has a molecular weight of 242.39 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-4-(2-methylpyrazol-3-yl)butan-2-ol is sourced from PubChem (CID 103008171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).