1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one

C9H16OS2 — CID 10943610

IUPAC1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1SCCS1
InChIInChI=1S/C9H16OS2/c1-9(2,3)7(10)6-8-11-4-5-12-8/h8H,4-6H2,1-3H3
InChIKeyITJVTSPBILXJMF-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.80
Rot. Bonds2

About 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one

1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one (PubChem CID 10943610) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one
PubChem CID10943610
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CC1SCCS1
InChIInChI=1S/C9H16OS2/c1-9(2,3)7(10)6-8-11-4-5-12-8/h8H,4-6H2,1-3H3
InChIKeyITJVTSPBILXJMF-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one (CID 10943610) is 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one?
The InChIKey is ITJVTSPBILXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-9(2,3)7(10)6-8-11-4-5-12-8/h8H,4-6H2,1-3H3.
What are the key properties of 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one?
1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one has a molecular weight of 204.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10943610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).