1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone

C9H11NOS2 — CID 115089759

IUPAC1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCSC2)s1
InChIInChI=1S/C9H11NOS2/c1-6(11)8-4-10-9(13-8)7-2-3-12-5-7/h4,7H,2-3,5H2,1H3
InChIKeyMRSZXHDNCKYYDC-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.57
Rot. Bonds2

About 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone

1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone (PubChem CID 115089759) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone
PubChem CID115089759
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(C2CCSC2)s1
InChIInChI=1S/C9H11NOS2/c1-6(11)8-4-10-9(13-8)7-2-3-12-5-7/h4,7H,2-3,5H2,1H3
InChIKeyMRSZXHDNCKYYDC-UHFFFAOYSA-N
XLogP2.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone (CID 115089759) is 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(C2CCSC2)s1.
What is the InChIKey of 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is MRSZXHDNCKYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c1-6(11)8-4-10-9(13-8)7-2-3-12-5-7/h4,7H,2-3,5H2,1H3.
What are the key properties of 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone?
1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 213.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thiolan-3-yl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 115089759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).