6,6-dimethyl-5,7-dihydro-1,4-oxathiepine

C7H12OS — CID 58183544

IUPAC6,6-dimethyl-5,7-dihydro-1,4-oxathiepine
SMILESCC1(C)COC=CSC1
InChIInChI=1S/C7H12OS/c1-7(2)5-8-3-4-9-6-7/h3-4H,5-6H2,1-2H3
InChIKeyNRDTVMHAQVBNCE-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.25
Rot. Bonds

About 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine

6,6-dimethyl-5,7-dihydro-1,4-oxathiepine (PubChem CID 58183544) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydro-1,4-oxathiepine
PubChem CID58183544
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name6,6-dimethyl-5,7-dihydro-1,4-oxathiepine
SMILESCC1(C)COC=CSC1
InChIInChI=1S/C7H12OS/c1-7(2)5-8-3-4-9-6-7/h3-4H,5-6H2,1-2H3
InChIKeyNRDTVMHAQVBNCE-UHFFFAOYSA-N
XLogP2.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine?
The IUPAC name of 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine (CID 58183544) is 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine?
The canonical SMILES for 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine is CC1(C)COC=CSC1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine?
The InChIKey is NRDTVMHAQVBNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7(2)5-8-3-4-9-6-7/h3-4H,5-6H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine?
6,6-dimethyl-5,7-dihydro-1,4-oxathiepine has a molecular weight of 144.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydro-1,4-oxathiepine is sourced from PubChem (CID 58183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).