1,3-dimethyl-5-prop-2-ynylsulfonylbenzene

C11H12O2S — CID 82368820

IUPAC1,3-dimethyl-5-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C11H12O2S/c1-4-5-14(12,13)11-7-9(2)6-10(3)8-11/h1,6-8H,5H2,2-3H3
InChIKeyWKUISEGOIPVHRY-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.71
Rot. Bonds2

About 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene

1,3-dimethyl-5-prop-2-ynylsulfonylbenzene (PubChem CID 82368820) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-prop-2-ynylsulfonylbenzene
PubChem CID82368820
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1,3-dimethyl-5-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C11H12O2S/c1-4-5-14(12,13)11-7-9(2)6-10(3)8-11/h1,6-8H,5H2,2-3H3
InChIKeyWKUISEGOIPVHRY-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene?
The IUPAC name of 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene (CID 82368820) is 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene?
The canonical SMILES for 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene is C#CCS(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene?
The InChIKey is WKUISEGOIPVHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-4-5-14(12,13)11-7-9(2)6-10(3)8-11/h1,6-8H,5H2,2-3H3.
What are the key properties of 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene?
1,3-dimethyl-5-prop-2-ynylsulfonylbenzene has a molecular weight of 208.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-prop-2-ynylsulfonylbenzene is sourced from PubChem (CID 82368820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).