2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one

C7H10O2S2 — CID 18964252

IUPAC2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one
SMILESCC1SSCC2CC1C(=O)O2
InChIInChI=1S/C7H10O2S2/c1-4-6-2-5(3-10-11-4)9-7(6)8/h4-6H,2-3H2,1H3
InChIKeyGJNCJWKDUFPCPL-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.70
Rot. Bonds

About 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one

2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one (PubChem CID 18964252) has the molecular formula C7H10O2S2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one.

Molecular Properties

Compound Name2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one
PubChem CID18964252
Molecular FormulaC7H10O2S2
Molecular Weight190.29 g/mol
Exact Mass190.01
IUPAC Name2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one
SMILESCC1SSCC2CC1C(=O)O2
InChIInChI=1S/C7H10O2S2/c1-4-6-2-5(3-10-11-4)9-7(6)8/h4-6H,2-3H2,1H3
InChIKeyGJNCJWKDUFPCPL-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one?
The IUPAC name of 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one (CID 18964252) is 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one.
What is the SMILES notation for 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one?
The canonical SMILES for 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one is CC1SSCC2CC1C(=O)O2.
What is the InChIKey of 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one?
The InChIKey is GJNCJWKDUFPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S2/c1-4-6-2-5(3-10-11-4)9-7(6)8/h4-6H,2-3H2,1H3.
What are the key properties of 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one?
2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one has a molecular weight of 190.29 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one is sourced from PubChem (CID 18964252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).