5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one

C11H13NO2S — CID 143554738

IUPAC5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1=CC(C)(S)C(C)=c2oc(=O)[nH]c2=C1
InChIInChI=1S/C11H13NO2S/c1-6-4-8-9(14-10(13)12-8)7(2)11(3,15)5-6/h4-5,15H,1-3H3,(H,12,13)
InChIKeySBBQZLHCGMVSRW-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.57
Rot. Bonds

About 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one

5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 143554738) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID143554738
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESCC1=CC(C)(S)C(C)=c2oc(=O)[nH]c2=C1
InChIInChI=1S/C11H13NO2S/c1-6-4-8-9(14-10(13)12-8)7(2)11(3,15)5-6/h4-5,15H,1-3H3,(H,12,13)
InChIKeySBBQZLHCGMVSRW-UHFFFAOYSA-N
XLogP0.57
TPSA46.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one (CID 143554738) is 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one is CC1=CC(C)(S)C(C)=c2oc(=O)[nH]c2=C1.
What is the InChIKey of 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is SBBQZLHCGMVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6-4-8-9(14-10(13)12-8)7(2)11(3,15)5-6/h4-5,15H,1-3H3,(H,12,13).
What are the key properties of 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one?
5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 223.30 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trimethyl-7-sulfanyl-3H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 143554738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).