2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol

C14H24N2OS2 — CID 115386246

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)C2SCCSC2C)n1
InChIInChI=1S/C14H24N2OS2/c1-4-10(2)16-6-5-12(15-16)9-13(17)14-11(3)18-7-8-19-14/h5-6,10-11,13-14,17H,4,7-9H2,1-3H3
InChIKeyFDSRCPHEPSMXNP-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.99
Rot. Bonds5

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol

2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (PubChem CID 115386246) has the molecular formula C14H24N2OS2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
PubChem CID115386246
Molecular FormulaC14H24N2OS2
Molecular Weight300.49 g/mol
Exact Mass300.13
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)C2SCCSC2C)n1
InChIInChI=1S/C14H24N2OS2/c1-4-10(2)16-6-5-12(15-16)9-13(17)14-11(3)18-7-8-19-14/h5-6,10-11,13-14,17H,4,7-9H2,1-3H3
InChIKeyFDSRCPHEPSMXNP-UHFFFAOYSA-N
XLogP2.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol with MolForge

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Related Compounds

[2-(1-butan-2-ylpyrazol-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 105259953
2-(1-butan-2-ylpyrazol-3-yl)-1-cyclohex-3-en-1-ylethanol
CID 64784469
1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82877907
2-(1-butan-2-ylpyrazol-3-yl)-1-thiophen-3-ylethanol
CID 64785813
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
[2-(1-butan-2-ylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]hydrazine
CID 105249347
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
2-(1-butan-2-ylpyrazol-3-yl)-1-(5-methylthiophen-2-yl)ethanol
CID 64785041
1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448497
1-(1-butan-2-ylpyrazol-3-yl)-3-ethylsulfanylpropan-2-ol
CID 65131163
3-(1-butan-2-ylpyrazol-3-yl)-2-methyl-N-propylpropan-1-amine
CID 64779069
1-[2-(1-butan-2-ylpyrazol-3-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103452203

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (CID 115386246) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol is CCC(C)n1ccc(CC(O)C2SCCSC2C)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The InChIKey is FDSRCPHEPSMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS2/c1-4-10(2)16-6-5-12(15-16)9-13(17)14-11(3)18-7-8-19-14/h5-6,10-11,13-14,17H,4,7-9H2,1-3H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol has a molecular weight of 300.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 115386246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).