2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one

C13H22OS2 — CID 3042834

IUPAC2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C2SCCS2)C1=O
InChIInChI=1S/C13H22OS2/c1-8(2)10-5-4-9(3)11(12(10)14)13-15-6-7-16-13/h8-11,13H,4-7H2,1-3H3
InChIKeyQUQGMSACORGXCP-UHFFFAOYSA-N
MW258.45 g/mol
LogP3.68
Rot. Bonds2

About 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one

2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one (PubChem CID 3042834) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one
PubChem CID3042834
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(C)C(C2SCCS2)C1=O
InChIInChI=1S/C13H22OS2/c1-8(2)10-5-4-9(3)11(12(10)14)13-15-6-7-16-13/h8-11,13H,4-7H2,1-3H3
InChIKeyQUQGMSACORGXCP-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one (CID 3042834) is 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(C)C(C2SCCS2)C1=O.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
The InChIKey is QUQGMSACORGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-8(2)10-5-4-9(3)11(12(10)14)13-15-6-7-16-13/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one?
2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one has a molecular weight of 258.45 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 3042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).