7-methyl-1,5-dithiocan-3-one

C7H12OS2 — CID 20686902

IUPAC7-methyl-1,5-dithiocan-3-one
SMILESCC1CSCC(=O)CSC1
InChIInChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h6H,2-5H2,1H3
InChIKeyDFIIIRZGAPQRDG-UHFFFAOYSA-N
MW176.31 g/mol
LogP1.67
Rot. Bonds

About 7-methyl-1,5-dithiocan-3-one

7-methyl-1,5-dithiocan-3-one (PubChem CID 20686902) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 7-methyl-1,5-dithiocan-3-one.

Molecular Properties

Compound Name7-methyl-1,5-dithiocan-3-one
PubChem CID20686902
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name7-methyl-1,5-dithiocan-3-one
SMILESCC1CSCC(=O)CSC1
InChIInChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h6H,2-5H2,1H3
InChIKeyDFIIIRZGAPQRDG-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4,6-dimethylcyclooctan-1-one
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dithiolan-4-one
CID 22227502
3-methyl-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 45078881
4-aminothiolan-3-one
CID 20528374
(3S)-3-methylthiolane
CID 58024233
thiolan-3-one
CID 167669563
4-methyl-3-(3-methylthiomorpholin-4-yl)cyclohexan-1-one
CID 165492165
4-methyl-1,3,6,6a-tetrahydrocyclopenta[c]thiophen-5-one
CID 11789430
5-methyl-3-azabicyclo[5.2.1]decan-10-one
CID 143710984
2-(2,4-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-one
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,5-dithiocan-3-one?
The IUPAC name of 7-methyl-1,5-dithiocan-3-one (CID 20686902) is 7-methyl-1,5-dithiocan-3-one.
What is the SMILES notation for 7-methyl-1,5-dithiocan-3-one?
The canonical SMILES for 7-methyl-1,5-dithiocan-3-one is CC1CSCC(=O)CSC1.
What is the InChIKey of 7-methyl-1,5-dithiocan-3-one?
The InChIKey is DFIIIRZGAPQRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6-2-9-4-7(8)5-10-3-6/h6H,2-5H2,1H3.
What are the key properties of 7-methyl-1,5-dithiocan-3-one?
7-methyl-1,5-dithiocan-3-one has a molecular weight of 176.31 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,5-dithiocan-3-one is sourced from PubChem (CID 20686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).