3,3-bis(methylsulfanyl)oxan-2-one

C7H12O2S2 — CID 71327849

IUPAC3,3-bis(methylsulfanyl)oxan-2-one
SMILESCSC1(SC)CCCOC1=O
InChIInChI=1S/C7H12O2S2/c1-10-7(11-2)4-3-5-9-6(7)8/h3-5H2,1-2H3
InChIKeySGRUVGRMDXMRJX-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.75
Rot. Bonds2

About 3,3-bis(methylsulfanyl)oxan-2-one

3,3-bis(methylsulfanyl)oxan-2-one (PubChem CID 71327849) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)oxan-2-one.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)oxan-2-one
PubChem CID71327849
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name3,3-bis(methylsulfanyl)oxan-2-one
SMILESCSC1(SC)CCCOC1=O
InChIInChI=1S/C7H12O2S2/c1-10-7(11-2)4-3-5-9-6(7)8/h3-5H2,1-2H3
InChIKeySGRUVGRMDXMRJX-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)oxan-2-one?
The IUPAC name of 3,3-bis(methylsulfanyl)oxan-2-one (CID 71327849) is 3,3-bis(methylsulfanyl)oxan-2-one.
What is the SMILES notation for 3,3-bis(methylsulfanyl)oxan-2-one?
The canonical SMILES for 3,3-bis(methylsulfanyl)oxan-2-one is CSC1(SC)CCCOC1=O.
What is the InChIKey of 3,3-bis(methylsulfanyl)oxan-2-one?
The InChIKey is SGRUVGRMDXMRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-10-7(11-2)4-3-5-9-6(7)8/h3-5H2,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)oxan-2-one?
3,3-bis(methylsulfanyl)oxan-2-one has a molecular weight of 192.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)oxan-2-one is sourced from PubChem (CID 71327849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).