3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one

C15H26OS — CID 21399151

IUPAC3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one
SMILESCSC(C)(C)CCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C15H26OS/c1-12(6-5-9-15(2,3)17-4)10-13-7-8-14(16)11-13/h11-12H,5-10H2,1-4H3
InChIKeyKATPXESZMUQGGQ-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.61
Rot. Bonds7

About 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one

3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one (PubChem CID 21399151) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one
PubChem CID21399151
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one
SMILESCSC(C)(C)CCCC(C)CC1=CC(=O)CC1
InChIInChI=1S/C15H26OS/c1-12(6-5-9-15(2,3)17-4)10-13-7-8-14(16)11-13/h11-12H,5-10H2,1-4H3
InChIKeyKATPXESZMUQGGQ-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one (CID 21399151) is 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one is CSC(C)(C)CCCC(C)CC1=CC(=O)CC1.
What is the InChIKey of 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one?
The InChIKey is KATPXESZMUQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-12(6-5-9-15(2,3)17-4)10-13-7-8-14(16)11-13/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one?
3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one has a molecular weight of 254.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-6-methylsulfanylheptyl)cyclopent-2-en-1-one is sourced from PubChem (CID 21399151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).