3-methylbutylsulfonylbenzene

C11H16O2S — CID 11229611

IUPAC3-methylbutylsulfonylbenzene
SMILESCC(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWVWZCGAJFDYQCR-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.51
Rot. Bonds4

About 3-methylbutylsulfonylbenzene

3-methylbutylsulfonylbenzene (PubChem CID 11229611) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-methylbutylsulfonylbenzene.

Molecular Properties

Compound Name3-methylbutylsulfonylbenzene
PubChem CID11229611
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-methylbutylsulfonylbenzene
SMILESCC(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWVWZCGAJFDYQCR-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutylsulfonylbenzene?
The IUPAC name of 3-methylbutylsulfonylbenzene (CID 11229611) is 3-methylbutylsulfonylbenzene.
What is the SMILES notation for 3-methylbutylsulfonylbenzene?
The canonical SMILES for 3-methylbutylsulfonylbenzene is CC(C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-methylbutylsulfonylbenzene?
The InChIKey is WVWZCGAJFDYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-methylbutylsulfonylbenzene?
3-methylbutylsulfonylbenzene has a molecular weight of 212.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutylsulfonylbenzene is sourced from PubChem (CID 11229611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).