3,3-bis(sulfanyl)oxepan-2-one

C6H10O2S2 — CID 87857220

IUPAC3,3-bis(sulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1(S)S
InChIInChI=1S/C6H10O2S2/c7-5-6(9,10)3-1-2-4-8-5/h9-10H,1-4H2
InChIKeyOLBVWLRIOJXDNM-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.27
Rot. Bonds

About 3,3-bis(sulfanyl)oxepan-2-one

3,3-bis(sulfanyl)oxepan-2-one (PubChem CID 87857220) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)oxepan-2-one.

Molecular Properties

Compound Name3,3-bis(sulfanyl)oxepan-2-one
PubChem CID87857220
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name3,3-bis(sulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1(S)S
InChIInChI=1S/C6H10O2S2/c7-5-6(9,10)3-1-2-4-8-5/h9-10H,1-4H2
InChIKeyOLBVWLRIOJXDNM-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)oxepan-2-one?
The IUPAC name of 3,3-bis(sulfanyl)oxepan-2-one (CID 87857220) is 3,3-bis(sulfanyl)oxepan-2-one.
What is the SMILES notation for 3,3-bis(sulfanyl)oxepan-2-one?
The canonical SMILES for 3,3-bis(sulfanyl)oxepan-2-one is O=C1OCCCCC1(S)S.
What is the InChIKey of 3,3-bis(sulfanyl)oxepan-2-one?
The InChIKey is OLBVWLRIOJXDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c7-5-6(9,10)3-1-2-4-8-5/h9-10H,1-4H2.
What are the key properties of 3,3-bis(sulfanyl)oxepan-2-one?
3,3-bis(sulfanyl)oxepan-2-one has a molecular weight of 178.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)oxepan-2-one is sourced from PubChem (CID 87857220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).