2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one

C9H16O3S2 — CID 64904276

IUPAC2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one
SMILESCC1C(=O)CCC1SCCS(C)(=O)=O
InChIInChI=1S/C9H16O3S2/c1-7-8(10)3-4-9(7)13-5-6-14(2,11)12/h7,9H,3-6H2,1-2H3
InChIKeyTZFSNPSVDDGKOF-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.13
Rot. Bonds4

About 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one

2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one (PubChem CID 64904276) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one
PubChem CID64904276
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one
SMILESCC1C(=O)CCC1SCCS(C)(=O)=O
InChIInChI=1S/C9H16O3S2/c1-7-8(10)3-4-9(7)13-5-6-14(2,11)12/h7,9H,3-6H2,1-2H3
InChIKeyTZFSNPSVDDGKOF-UHFFFAOYSA-N
XLogP1.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one?
The IUPAC name of 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one (CID 64904276) is 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one?
The canonical SMILES for 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one is CC1C(=O)CCC1SCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one?
The InChIKey is TZFSNPSVDDGKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-7-8(10)3-4-9(7)13-5-6-14(2,11)12/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one?
2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one has a molecular weight of 236.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one is sourced from PubChem (CID 64904276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).