1-buta-1,2-dienylsulfonyl-3-methylbenzene

C11H12O2S — CID 134993909

IUPAC1-buta-1,2-dienylsulfonyl-3-methylbenzene
SMILESCC=C=CS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-3-4-8-14(12,13)11-7-5-6-10(2)9-11/h3,5-9H,1-2H3
InChIKeySJJRXOWEJXROKL-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.46
Rot. Bonds2

About 1-buta-1,2-dienylsulfonyl-3-methylbenzene

1-buta-1,2-dienylsulfonyl-3-methylbenzene (PubChem CID 134993909) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-buta-1,2-dienylsulfonyl-3-methylbenzene.

Molecular Properties

Compound Name1-buta-1,2-dienylsulfonyl-3-methylbenzene
PubChem CID134993909
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1-buta-1,2-dienylsulfonyl-3-methylbenzene
SMILESCC=C=CS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-3-4-8-14(12,13)11-7-5-6-10(2)9-11/h3,5-9H,1-2H3
InChIKeySJJRXOWEJXROKL-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,2-dienylsulfonyl-3-methylbenzene?
The IUPAC name of 1-buta-1,2-dienylsulfonyl-3-methylbenzene (CID 134993909) is 1-buta-1,2-dienylsulfonyl-3-methylbenzene.
What is the SMILES notation for 1-buta-1,2-dienylsulfonyl-3-methylbenzene?
The canonical SMILES for 1-buta-1,2-dienylsulfonyl-3-methylbenzene is CC=C=CS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 1-buta-1,2-dienylsulfonyl-3-methylbenzene?
The InChIKey is SJJRXOWEJXROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-4-8-14(12,13)11-7-5-6-10(2)9-11/h3,5-9H,1-2H3.
What are the key properties of 1-buta-1,2-dienylsulfonyl-3-methylbenzene?
1-buta-1,2-dienylsulfonyl-3-methylbenzene has a molecular weight of 208.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,2-dienylsulfonyl-3-methylbenzene is sourced from PubChem (CID 134993909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).