but-2-ynyl 4-methylbenzenesulfinate

C11H12O2S — CID 131844431

IUPACbut-2-ynyl 4-methylbenzenesulfinate
SMILESCC#CCOS(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O2S/c1-3-4-9-13-14(12)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
InChIKeyVFGAOLUOTSEWNG-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.06
Rot. Bonds3

About but-2-ynyl 4-methylbenzenesulfinate

but-2-ynyl 4-methylbenzenesulfinate (PubChem CID 131844431) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is but-2-ynyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Namebut-2-ynyl 4-methylbenzenesulfinate
PubChem CID131844431
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namebut-2-ynyl 4-methylbenzenesulfinate
SMILESCC#CCOS(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O2S/c1-3-4-9-13-14(12)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3
InChIKeyVFGAOLUOTSEWNG-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 4-methylbenzenesulfinate?
The IUPAC name of but-2-ynyl 4-methylbenzenesulfinate (CID 131844431) is but-2-ynyl 4-methylbenzenesulfinate.
What is the SMILES notation for but-2-ynyl 4-methylbenzenesulfinate?
The canonical SMILES for but-2-ynyl 4-methylbenzenesulfinate is CC#CCOS(=O)c1ccc(C)cc1.
What is the InChIKey of but-2-ynyl 4-methylbenzenesulfinate?
The InChIKey is VFGAOLUOTSEWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-4-9-13-14(12)11-7-5-10(2)6-8-11/h5-8H,9H2,1-2H3.
What are the key properties of but-2-ynyl 4-methylbenzenesulfinate?
but-2-ynyl 4-methylbenzenesulfinate has a molecular weight of 208.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 4-methylbenzenesulfinate is sourced from PubChem (CID 131844431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).