6-(1,3-dithiolan-2-yl)hexan-2-one

C9H16OS2 — CID 10352887

IUPAC6-(1,3-dithiolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCCS1
InChIInChI=1S/C9H16OS2/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyKEYHUFDBIOXVFR-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.94
Rot. Bonds5

About 6-(1,3-dithiolan-2-yl)hexan-2-one

6-(1,3-dithiolan-2-yl)hexan-2-one (PubChem CID 10352887) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 6-(1,3-dithiolan-2-yl)hexan-2-one.

Molecular Properties

Compound Name6-(1,3-dithiolan-2-yl)hexan-2-one
PubChem CID10352887
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name6-(1,3-dithiolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCCS1
InChIInChI=1S/C9H16OS2/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3
InChIKeyKEYHUFDBIOXVFR-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dithiolan-2-yl)hexan-2-one?
The IUPAC name of 6-(1,3-dithiolan-2-yl)hexan-2-one (CID 10352887) is 6-(1,3-dithiolan-2-yl)hexan-2-one.
What is the SMILES notation for 6-(1,3-dithiolan-2-yl)hexan-2-one?
The canonical SMILES for 6-(1,3-dithiolan-2-yl)hexan-2-one is CC(=O)CCCCC1SCCS1.
What is the InChIKey of 6-(1,3-dithiolan-2-yl)hexan-2-one?
The InChIKey is KEYHUFDBIOXVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-8(10)4-2-3-5-9-11-6-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 6-(1,3-dithiolan-2-yl)hexan-2-one?
6-(1,3-dithiolan-2-yl)hexan-2-one has a molecular weight of 204.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dithiolan-2-yl)hexan-2-one is sourced from PubChem (CID 10352887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).