1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one

C9H16OS2 — CID 10330566

IUPAC1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one
SMILESCCC(=O)CCC1(C)SCCS1
InChIInChI=1S/C9H16OS2/c1-3-8(10)4-5-9(2)11-6-7-12-9/h3-7H2,1-2H3
InChIKeyULEQPIMZBRONBB-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.94
Rot. Bonds4

About 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one

1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one (PubChem CID 10330566) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one
PubChem CID10330566
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one
SMILESCCC(=O)CCC1(C)SCCS1
InChIInChI=1S/C9H16OS2/c1-3-8(10)4-5-9(2)11-6-7-12-9/h3-7H2,1-2H3
InChIKeyULEQPIMZBRONBB-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
CID 10703504
3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
6-(2,2-dimethylthiomorpholin-4-yl)hexan-3-one
CID 106801591
ethane;2-ethyl-2-methyl-1,3-dithiolane;methane
CID 159433157
(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine
CID 10357995
heptadecane-3,7,11,15-tetrone
CID 160942813
pentan-3-one;thiolane
CID 143952435
1-(2-propyl-1,3-dithiolan-2-yl)ethanone
CID 10921336
bis(3-oxopentyl) carbonate
CID 174663018
triethyl(3-oxopentyl)azanium
CID 135052891

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one?
The IUPAC name of 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one (CID 10330566) is 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one.
What is the SMILES notation for 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one?
The canonical SMILES for 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one is CCC(=O)CCC1(C)SCCS1.
What is the InChIKey of 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one?
The InChIKey is ULEQPIMZBRONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-8(10)4-5-9(2)11-6-7-12-9/h3-7H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one?
1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one has a molecular weight of 204.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dithiolan-2-yl)pentan-3-one is sourced from PubChem (CID 10330566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).