(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol

C11H18N2OS — CID 14211057

IUPAC(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol
SMILESCC[C@@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H18N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10-11,14H,3-4,6H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyGYARYICIOJNOLJ-AZXCQMJXSA-N
MW226.34 g/mol
LogP1.67
Rot. Bonds3

About (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol

(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol (PubChem CID 14211057) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol.

Molecular Properties

Compound Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol
PubChem CID14211057
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol
SMILESCC[C@@H]1C(O)SC[C@@H]1Cc1cncn1C
InChIInChI=1S/C11H18N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10-11,14H,3-4,6H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyGYARYICIOJNOLJ-AZXCQMJXSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol?
The IUPAC name of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol (CID 14211057) is (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol.
What is the SMILES notation for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol?
The canonical SMILES for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol is CC[C@@H]1C(O)SC[C@@H]1Cc1cncn1C.
What is the InChIKey of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol?
The InChIKey is GYARYICIOJNOLJ-AZXCQMJXSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10-11,14H,3-4,6H2,1-2H3/t8-,10-,11?/m0/s1.
What are the key properties of (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol?
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol has a molecular weight of 226.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol is sourced from PubChem (CID 14211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).