dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane

C7H14N2O2S — CID 155742325

IUPACdihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane
SMILESCC(C)c1cnn(S(C)(O)O)c1
InChIInChI=1S/C7H14N2O2S/c1-6(2)7-4-8-9(5-7)12(3,10)11/h4-6,10-11H,1-3H3
InChIKeyBRQUGGNPBHXZMX-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.15
Rot. Bonds2

About dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane

dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane (PubChem CID 155742325) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane.

Molecular Properties

Compound Namedihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane
PubChem CID155742325
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Namedihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane
SMILESCC(C)c1cnn(S(C)(O)O)c1
InChIInChI=1S/C7H14N2O2S/c1-6(2)7-4-8-9(5-7)12(3,10)11/h4-6,10-11H,1-3H3
InChIKeyBRQUGGNPBHXZMX-UHFFFAOYSA-N
XLogP2.15
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane?
The IUPAC name of dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane (CID 155742325) is dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane.
What is the SMILES notation for dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane?
The canonical SMILES for dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane is CC(C)c1cnn(S(C)(O)O)c1.
What is the InChIKey of dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane?
The InChIKey is BRQUGGNPBHXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-6(2)7-4-8-9(5-7)12(3,10)11/h4-6,10-11H,1-3H3.
What are the key properties of dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane?
dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane has a molecular weight of 190.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-(4-propan-2-ylpyrazol-1-yl)-λ4-sulfane is sourced from PubChem (CID 155742325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).