3,3-dimethyl-7H-oxathiepin-4-one

C7H10O2S — CID 86170422

IUPAC3,3-dimethyl-7H-oxathiepin-4-one
SMILESCC1(C)SOCC=CC1=O
InChIInChI=1S/C7H10O2S/c1-7(2)6(8)4-3-5-9-10-7/h3-4H,5H2,1-2H3
InChIKeyNJBARUGQSLSAIE-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.57
Rot. Bonds

About 3,3-dimethyl-7H-oxathiepin-4-one

3,3-dimethyl-7H-oxathiepin-4-one (PubChem CID 86170422) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3,3-dimethyl-7H-oxathiepin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-7H-oxathiepin-4-one
PubChem CID86170422
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3,3-dimethyl-7H-oxathiepin-4-one
SMILESCC1(C)SOCC=CC1=O
InChIInChI=1S/C7H10O2S/c1-7(2)6(8)4-3-5-9-10-7/h3-4H,5H2,1-2H3
InChIKeyNJBARUGQSLSAIE-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-(1-hydroxyethyl)-5-methylcyclohex-2-ene-1,4-dione
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6,6-dimethyl-1-oxo-2H-thiopyran-5-one
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(2S)-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
CID 90471039
5,5-dichlorocyclohex-2-ene-1,4-dione
CID 57145683
5,5-dimethyl-1,2-thiazol-4-one
CID 141271690
2,2-dimethyl-3H-oxepin-6-one
CID 101200741
2,8-dihydrooxocin-5-one
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methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
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CID 134967649

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7H-oxathiepin-4-one?
The IUPAC name of 3,3-dimethyl-7H-oxathiepin-4-one (CID 86170422) is 3,3-dimethyl-7H-oxathiepin-4-one.
What is the SMILES notation for 3,3-dimethyl-7H-oxathiepin-4-one?
The canonical SMILES for 3,3-dimethyl-7H-oxathiepin-4-one is CC1(C)SOCC=CC1=O.
What is the InChIKey of 3,3-dimethyl-7H-oxathiepin-4-one?
The InChIKey is NJBARUGQSLSAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-7(2)6(8)4-3-5-9-10-7/h3-4H,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-7H-oxathiepin-4-one?
3,3-dimethyl-7H-oxathiepin-4-one has a molecular weight of 158.22 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7H-oxathiepin-4-one is sourced from PubChem (CID 86170422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).