3-(oxan-4-ylmethyl)-1,3-thiazol-2-one

C9H13NO2S — CID 115659277

IUPAC3-(oxan-4-ylmethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CC1CCOCC1
InChIInChI=1S/C9H13NO2S/c11-9-10(3-6-13-9)7-8-1-4-12-5-2-8/h3,6,8H,1-2,4-5,7H2
InChIKeyIGJYQVDNSYUMRI-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.34
Rot. Bonds2

About 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one

3-(oxan-4-ylmethyl)-1,3-thiazol-2-one (PubChem CID 115659277) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-1,3-thiazol-2-one
PubChem CID115659277
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-(oxan-4-ylmethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CC1CCOCC1
InChIInChI=1S/C9H13NO2S/c11-9-10(3-6-13-9)7-8-1-4-12-5-2-8/h3,6,8H,1-2,4-5,7H2
InChIKeyIGJYQVDNSYUMRI-UHFFFAOYSA-N
XLogP1.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(Bromomethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one
CID 65006733
3-[[4-(Sulfanylmethyl)oxan-4-yl]methyl]-1,3-thiazol-2-one
CID 80030993
3-(Oxolan-3-ylmethyl)-1,3-thiazol-2-one
CID 130913906

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one (CID 115659277) is 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one is O=c1sccn1CC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one?
The InChIKey is IGJYQVDNSYUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c11-9-10(3-6-13-9)7-8-1-4-12-5-2-8/h3,6,8H,1-2,4-5,7H2.
What are the key properties of 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one?
3-(oxan-4-ylmethyl)-1,3-thiazol-2-one has a molecular weight of 199.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 115659277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).