4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol

C9H14N2OS — CID 130520175

IUPAC4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol
SMILESCC1CSCC1(O)c1cn(C)cn1
InChIInChI=1S/C9H14N2OS/c1-7-4-13-5-9(7,12)8-3-11(2)6-10-8/h3,6-7,12H,4-5H2,1-2H3
InChIKeyQMNGCDSBQGOOBK-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.99
Rot. Bonds1

About 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol

4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol (PubChem CID 130520175) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol.

Molecular Properties

Compound Name4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol
PubChem CID130520175
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol
SMILESCC1CSCC1(O)c1cn(C)cn1
InChIInChI=1S/C9H14N2OS/c1-7-4-13-5-9(7,12)8-3-11(2)6-10-8/h3,6-7,12H,4-5H2,1-2H3
InChIKeyQMNGCDSBQGOOBK-UHFFFAOYSA-N
XLogP0.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol?
The IUPAC name of 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol (CID 130520175) is 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol.
What is the SMILES notation for 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol?
The canonical SMILES for 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol is CC1CSCC1(O)c1cn(C)cn1.
What is the InChIKey of 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol?
The InChIKey is QMNGCDSBQGOOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-4-13-5-9(7,12)8-3-11(2)6-10-8/h3,6-7,12H,4-5H2,1-2H3.
What are the key properties of 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol?
4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol has a molecular weight of 198.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methylimidazol-4-yl)thiolan-3-ol is sourced from PubChem (CID 130520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).