2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene

C11H16OS — CID 89243384

IUPAC2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene
SMILESCCS(=O)CC1=CC(C)C=CC=C1
InChIInChI=1S/C11H16OS/c1-3-13(12)9-11-7-5-4-6-10(2)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyCNKDMISQQVVXOM-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.44
Rot. Bonds3

About 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene

2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene (PubChem CID 89243384) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene
PubChem CID89243384
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene
SMILESCCS(=O)CC1=CC(C)C=CC=C1
InChIInChI=1S/C11H16OS/c1-3-13(12)9-11-7-5-4-6-10(2)8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyCNKDMISQQVVXOM-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene (CID 89243384) is 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene is CCS(=O)CC1=CC(C)C=CC=C1.
What is the InChIKey of 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene?
The InChIKey is CNKDMISQQVVXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-13(12)9-11-7-5-4-6-10(2)8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene?
2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene has a molecular weight of 196.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 89243384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).