3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one

C8H11NOS — CID 43286722

IUPAC3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one
SMILESO=c1[nH]c2c(s1)CCCCC2
InChIInChI=1S/C8H11NOS/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
InChIKeyVGXLWHYMJAQRHX-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.71
Rot. Bonds

About 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one

3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one (PubChem CID 43286722) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one
PubChem CID43286722
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one
SMILESO=c1[nH]c2c(s1)CCCCC2
InChIInChI=1S/C8H11NOS/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10)
InChIKeyVGXLWHYMJAQRHX-UHFFFAOYSA-N
XLogP1.71
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one?
The IUPAC name of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one (CID 43286722) is 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one.
What is the SMILES notation for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one?
The canonical SMILES for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one is O=c1[nH]c2c(s1)CCCCC2.
What is the InChIKey of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one?
The InChIKey is VGXLWHYMJAQRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c10-8-9-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H,9,10).
What are the key properties of 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one?
3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one has a molecular weight of 169.25 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydrocyclohepta[d][1,3]thiazol-2-one is sourced from PubChem (CID 43286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).