2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene

C10H16OS — CID 89491191

IUPAC2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(CCS(C)=O)C=C1
InChIInChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)7-8-12(2)11/h3-5,10H,6-8H2,1-2H3
InChIKeyZKDWXNLARKPLNL-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.28
Rot. Bonds3

About 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene

2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene (PubChem CID 89491191) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
PubChem CID89491191
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
SMILESCC1=CCC(CCS(C)=O)C=C1
InChIInChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)7-8-12(2)11/h3-5,10H,6-8H2,1-2H3
InChIKeyZKDWXNLARKPLNL-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene (CID 89491191) is 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene is CC1=CCC(CCS(C)=O)C=C1.
What is the InChIKey of 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The InChIKey is ZKDWXNLARKPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-9-3-5-10(6-4-9)7-8-12(2)11/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene has a molecular weight of 184.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89491191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).