2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one

C15H20OS — CID 55560358

IUPAC2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
SMILESCc1ccc(C)c(SC2CCCCCC2=O)c1
InChIInChI=1S/C15H20OS/c1-11-8-9-12(2)15(10-11)17-14-7-5-3-4-6-13(14)16/h8-10,14H,3-7H2,1-2H3
InChIKeyXTMLFIJRSXNABH-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.30
Rot. Bonds2

About 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one

2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one (PubChem CID 55560358) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
PubChem CID55560358
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
SMILESCc1ccc(C)c(SC2CCCCCC2=O)c1
InChIInChI=1S/C15H20OS/c1-11-8-9-12(2)15(10-11)17-14-7-5-3-4-6-13(14)16/h8-10,14H,3-7H2,1-2H3
InChIKeyXTMLFIJRSXNABH-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one (CID 55560358) is 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one is Cc1ccc(C)c(SC2CCCCCC2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one?
The InChIKey is XTMLFIJRSXNABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-11-8-9-12(2)15(10-11)17-14-7-5-3-4-6-13(14)16/h8-10,14H,3-7H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one?
2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one is sourced from PubChem (CID 55560358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).