4-methylideneoxathiepane 2-oxide

C6H10O2S — CID 10558757

IUPAC4-methylideneoxathiepane 2-oxide
SMILESC=C1CCCOS(=O)C1
InChIInChI=1S/C6H10O2S/c1-6-3-2-4-8-9(7)5-6/h1-5H2
InChIKeyQOCAPUGPBGDRNR-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.02
Rot. Bonds

About 4-methylideneoxathiepane 2-oxide

4-methylideneoxathiepane 2-oxide (PubChem CID 10558757) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 4-methylideneoxathiepane 2-oxide.

Molecular Properties

Compound Name4-methylideneoxathiepane 2-oxide
PubChem CID10558757
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name4-methylideneoxathiepane 2-oxide
SMILESC=C1CCCOS(=O)C1
InChIInChI=1S/C6H10O2S/c1-6-3-2-4-8-9(7)5-6/h1-5H2
InChIKeyQOCAPUGPBGDRNR-UHFFFAOYSA-N
XLogP1.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylideneoxathiepane 2-oxide?
The IUPAC name of 4-methylideneoxathiepane 2-oxide (CID 10558757) is 4-methylideneoxathiepane 2-oxide.
What is the SMILES notation for 4-methylideneoxathiepane 2-oxide?
The canonical SMILES for 4-methylideneoxathiepane 2-oxide is C=C1CCCOS(=O)C1.
What is the InChIKey of 4-methylideneoxathiepane 2-oxide?
The InChIKey is QOCAPUGPBGDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-6-3-2-4-8-9(7)5-6/h1-5H2.
What are the key properties of 4-methylideneoxathiepane 2-oxide?
4-methylideneoxathiepane 2-oxide has a molecular weight of 146.21 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneoxathiepane 2-oxide is sourced from PubChem (CID 10558757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).