3-(dithiolan-3-yl)hexan-2-one

C9H16OS2 — CID 89190306

IUPAC3-(dithiolan-3-yl)hexan-2-one
SMILESCCCC(C(C)=O)C1CCSS1
InChIInChI=1S/C9H16OS2/c1-3-4-8(7(2)10)9-5-6-11-12-9/h8-9H,3-6H2,1-2H3
InChIKeyMNPMTARBODXZGJ-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.15
Rot. Bonds4

About 3-(dithiolan-3-yl)hexan-2-one

3-(dithiolan-3-yl)hexan-2-one (PubChem CID 89190306) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 3-(dithiolan-3-yl)hexan-2-one.

Molecular Properties

Compound Name3-(dithiolan-3-yl)hexan-2-one
PubChem CID89190306
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name3-(dithiolan-3-yl)hexan-2-one
SMILESCCCC(C(C)=O)C1CCSS1
InChIInChI=1S/C9H16OS2/c1-3-4-8(7(2)10)9-5-6-11-12-9/h8-9H,3-6H2,1-2H3
InChIKeyMNPMTARBODXZGJ-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dithiolan-3-yl)hexan-2-one?
The IUPAC name of 3-(dithiolan-3-yl)hexan-2-one (CID 89190306) is 3-(dithiolan-3-yl)hexan-2-one.
What is the SMILES notation for 3-(dithiolan-3-yl)hexan-2-one?
The canonical SMILES for 3-(dithiolan-3-yl)hexan-2-one is CCCC(C(C)=O)C1CCSS1.
What is the InChIKey of 3-(dithiolan-3-yl)hexan-2-one?
The InChIKey is MNPMTARBODXZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-4-8(7(2)10)9-5-6-11-12-9/h8-9H,3-6H2,1-2H3.
What are the key properties of 3-(dithiolan-3-yl)hexan-2-one?
3-(dithiolan-3-yl)hexan-2-one has a molecular weight of 204.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dithiolan-3-yl)hexan-2-one is sourced from PubChem (CID 89190306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).