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

C9H14OS — CID 70614478

IUPAC5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
SMILESCS(=O)CCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-5,9H,6-8H2,1H3
InChIKeyPKKZHJWVIQZZOW-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.89
Rot. Bonds3

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

5-(2-methylsulfinylethyl)cyclohexa-1,3-diene (PubChem CID 70614478) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
PubChem CID70614478
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
SMILESCS(=O)CCC1C=CC=CC1
InChIInChI=1S/C9H14OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-5,9H,6-8H2,1H3
InChIKeyPKKZHJWVIQZZOW-UHFFFAOYSA-N
XLogP1.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene (CID 70614478) is 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene is CS(=O)CCC1C=CC=CC1.
What is the InChIKey of 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
The InChIKey is PKKZHJWVIQZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-11(10)8-7-9-5-3-2-4-6-9/h2-5,9H,6-8H2,1H3.
What are the key properties of 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene?
5-(2-methylsulfinylethyl)cyclohexa-1,3-diene has a molecular weight of 170.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).