2-[bis(methylsulfanyl)methyl]cycloheptan-1-one

C10H18OS2 — CID 14642888

IUPAC2-[bis(methylsulfanyl)methyl]cycloheptan-1-one
SMILESCSC(SC)C1CCCCCC1=O
InChIInChI=1S/C10H18OS2/c1-12-10(13-2)8-6-4-3-5-7-9(8)11/h8,10H,3-7H2,1-2H3
InChIKeyGBOKHHVVOPZVJT-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.19
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one

2-[bis(methylsulfanyl)methyl]cycloheptan-1-one (PubChem CID 14642888) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]cycloheptan-1-one
PubChem CID14642888
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name2-[bis(methylsulfanyl)methyl]cycloheptan-1-one
SMILESCSC(SC)C1CCCCCC1=O
InChIInChI=1S/C10H18OS2/c1-12-10(13-2)8-6-4-3-5-7-9(8)11/h8,10H,3-7H2,1-2H3
InChIKeyGBOKHHVVOPZVJT-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one (CID 14642888) is 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one is CSC(SC)C1CCCCCC1=O.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one?
The InChIKey is GBOKHHVVOPZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-12-10(13-2)8-6-4-3-5-7-9(8)11/h8,10H,3-7H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one?
2-[bis(methylsulfanyl)methyl]cycloheptan-1-one has a molecular weight of 218.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 14642888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).