7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one

C11H20OS2 — CID 89030275

IUPAC7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C11H20OS2/c1-9(2)11(12)6-4-3-5-10-7-8-13-14-10/h9-10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyDQMZOOZLJIMLOE-SNVBAGLBSA-N
MW232.41 g/mol
LogP3.93
Rot. Bonds6

About 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one

7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one (PubChem CID 89030275) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one
PubChem CID89030275
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C11H20OS2/c1-9(2)11(12)6-4-3-5-10-7-8-13-14-10/h9-10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyDQMZOOZLJIMLOE-SNVBAGLBSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one?
The IUPAC name of 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one (CID 89030275) is 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one.
What is the SMILES notation for 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one?
The canonical SMILES for 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one is CC(C)C(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one?
The InChIKey is DQMZOOZLJIMLOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20OS2/c1-9(2)11(12)6-4-3-5-10-7-8-13-14-10/h9-10H,3-8H2,1-2H3/t10-/m1/s1.
What are the key properties of 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one?
7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one has a molecular weight of 232.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one is sourced from PubChem (CID 89030275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).