3-(2-methylpropylsulfanyl)cyclohexan-1-one

C10H18OS — CID 64715453

IUPAC3-(2-methylpropylsulfanyl)cyclohexan-1-one
SMILESCC(C)CSC1CCCC(=O)C1
InChIInChI=1S/C10H18OS/c1-8(2)7-12-10-5-3-4-9(11)6-10/h8,10H,3-7H2,1-2H3
InChIKeyYPBRIGXUNQOSSQ-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-methylpropylsulfanyl)cyclohexan-1-one

3-(2-methylpropylsulfanyl)cyclohexan-1-one (PubChem CID 64715453) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)cyclohexan-1-one
PubChem CID64715453
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-(2-methylpropylsulfanyl)cyclohexan-1-one
SMILESCC(C)CSC1CCCC(=O)C1
InChIInChI=1S/C10H18OS/c1-8(2)7-12-10-5-3-4-9(11)6-10/h8,10H,3-7H2,1-2H3
InChIKeyYPBRIGXUNQOSSQ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-(2-methylpropylsulfanyl)cyclohexan-1-one (CID 64715453) is 3-(2-methylpropylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-(2-methylpropylsulfanyl)cyclohexan-1-one is CC(C)CSC1CCCC(=O)C1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)cyclohexan-1-one?
The InChIKey is YPBRIGXUNQOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-8(2)7-12-10-5-3-4-9(11)6-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanyl)cyclohexan-1-one?
3-(2-methylpropylsulfanyl)cyclohexan-1-one has a molecular weight of 186.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 64715453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).