methyl 3,6-dimethyl-5-oxoheptanedithioate

C10H18OS2 — CID 134919661

IUPACmethyl 3,6-dimethyl-5-oxoheptanedithioate
SMILESCSC(=S)CC(C)CC(=O)C(C)C
InChIInChI=1S/C10H18OS2/c1-7(2)9(11)5-8(3)6-10(12)13-4/h7-8H,5-6H2,1-4H3
InChIKeyLPRGANAQPGPBHD-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.32
Rot. Bonds5

About methyl 3,6-dimethyl-5-oxoheptanedithioate

methyl 3,6-dimethyl-5-oxoheptanedithioate (PubChem CID 134919661) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is methyl 3,6-dimethyl-5-oxoheptanedithioate.

Molecular Properties

Compound Namemethyl 3,6-dimethyl-5-oxoheptanedithioate
PubChem CID134919661
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Namemethyl 3,6-dimethyl-5-oxoheptanedithioate
SMILESCSC(=S)CC(C)CC(=O)C(C)C
InChIInChI=1S/C10H18OS2/c1-7(2)9(11)5-8(3)6-10(12)13-4/h7-8H,5-6H2,1-4H3
InChIKeyLPRGANAQPGPBHD-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyl-5-oxoheptanedithioate?
The IUPAC name of methyl 3,6-dimethyl-5-oxoheptanedithioate (CID 134919661) is methyl 3,6-dimethyl-5-oxoheptanedithioate.
What is the SMILES notation for methyl 3,6-dimethyl-5-oxoheptanedithioate?
The canonical SMILES for methyl 3,6-dimethyl-5-oxoheptanedithioate is CSC(=S)CC(C)CC(=O)C(C)C.
What is the InChIKey of methyl 3,6-dimethyl-5-oxoheptanedithioate?
The InChIKey is LPRGANAQPGPBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-7(2)9(11)5-8(3)6-10(12)13-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 3,6-dimethyl-5-oxoheptanedithioate?
methyl 3,6-dimethyl-5-oxoheptanedithioate has a molecular weight of 218.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyl-5-oxoheptanedithioate is sourced from PubChem (CID 134919661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).