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

C11H12O2S — CID 175430408

IUPAC1,2-dimethyl-3-prop-1-ynylsulfonylbenzene
SMILESCC#CS(=O)(=O)c1cccc(C)c1C
InChIInChI=1S/C11H12O2S/c1-4-8-14(12,13)11-7-5-6-9(2)10(11)3/h5-7H,1-3H3
InChIKeyCZMIZNDGKGPSJM-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.06
Rot. Bonds1

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

1,2-dimethyl-3-prop-1-ynylsulfonylbenzene (PubChem CID 175430408) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-3-prop-1-ynylsulfonylbenzene
PubChem CID175430408
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1,2-dimethyl-3-prop-1-ynylsulfonylbenzene
SMILESCC#CS(=O)(=O)c1cccc(C)c1C
InChIInChI=1S/C11H12O2S/c1-4-8-14(12,13)11-7-5-6-9(2)10(11)3/h5-7H,1-3H3
InChIKeyCZMIZNDGKGPSJM-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene?
The IUPAC name of 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene (CID 175430408) is 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene.
What is the SMILES notation for 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene?
The canonical SMILES for 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene is CC#CS(=O)(=O)c1cccc(C)c1C.
What is the InChIKey of 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene?
The InChIKey is CZMIZNDGKGPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-4-8-14(12,13)11-7-5-6-9(2)10(11)3/h5-7H,1-3H3.
What are the key properties of 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene?
1,2-dimethyl-3-prop-1-ynylsulfonylbenzene has a molecular weight of 208.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-prop-1-ynylsulfonylbenzene is sourced from PubChem (CID 175430408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).