3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol

C9H14N2OS — CID 79949548

IUPAC3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol
SMILESCn1ccnc1CC1(O)CCSC1
InChIInChI=1S/C9H14N2OS/c1-11-4-3-10-8(11)6-9(12)2-5-13-7-9/h3-4,12H,2,5-7H2,1H3
InChIKeyKZYZOXQSZJLQQE-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.83
Rot. Bonds2

About 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol

3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol (PubChem CID 79949548) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol
PubChem CID79949548
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol
SMILESCn1ccnc1CC1(O)CCSC1
InChIInChI=1S/C9H14N2OS/c1-11-4-3-10-8(11)6-9(12)2-5-13-7-9/h3-4,12H,2,5-7H2,1H3
InChIKeyKZYZOXQSZJLQQE-UHFFFAOYSA-N
XLogP0.83
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
CID 80562581
3-methyl-1-[(1-methylimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79744063
[1-[(1-methylimidazol-2-yl)methyl]cyclopropyl]methanamine
CID 126971916
6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol
CID 125495336
2-methyl-1-[(1-methylimidazol-2-yl)methyl]cyclobutan-1-ol
CID 130555001
1-cyclopropyl-3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 79743850
2-methyl-4-[(1-methylimidazol-2-yl)methyl]oxan-4-ol
CID 79743877
1-ethyl-4-[(1-methylimidazol-2-yl)methyl]azepan-4-ol
CID 79743883
4-[(1-methylimidazol-2-yl)methyl]-2-propan-2-yloxan-4-ol
CID 79744326
4-[2-(1-methylimidazol-2-yl)ethyl]oxan-4-ol
CID 114529027
1-[(1-methylimidazol-2-yl)methyl]-2,3-dihydroinden-1-ol
CID 79743743
2,2,5,5-tetramethyl-3-[(1-methylimidazol-2-yl)methyl]oxolan-3-ol
CID 79928334

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol (CID 79949548) is 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol is Cn1ccnc1CC1(O)CCSC1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol?
The InChIKey is KZYZOXQSZJLQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-11-4-3-10-8(11)6-9(12)2-5-13-7-9/h3-4,12H,2,5-7H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol?
3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol has a molecular weight of 198.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol is sourced from PubChem (CID 79949548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).