1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol

C11H17NO2S — CID 115085353

IUPAC1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol
SMILESCC(O)c1cnc(CC2CCSCC2)o1
InChIInChI=1S/C11H17NO2S/c1-8(13)10-7-12-11(14-10)6-9-2-4-15-5-3-9/h7-9,13H,2-6H2,1H3
InChIKeyNBGWDFZATVLANW-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.41
Rot. Bonds3

About 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol

1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol (PubChem CID 115085353) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol
PubChem CID115085353
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol
SMILESCC(O)c1cnc(CC2CCSCC2)o1
InChIInChI=1S/C11H17NO2S/c1-8(13)10-7-12-11(14-10)6-9-2-4-15-5-3-9/h7-9,13H,2-6H2,1H3
InChIKeyNBGWDFZATVLANW-UHFFFAOYSA-N
XLogP2.41
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol?
The IUPAC name of 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol (CID 115085353) is 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol?
The canonical SMILES for 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol is CC(O)c1cnc(CC2CCSCC2)o1.
What is the InChIKey of 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol?
The InChIKey is NBGWDFZATVLANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-8(13)10-7-12-11(14-10)6-9-2-4-15-5-3-9/h7-9,13H,2-6H2,1H3.
What are the key properties of 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol?
1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol has a molecular weight of 227.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 115085353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).