methyl 2-but-2-ynylsulfanylbenzoate

C12H12O2S — CID 162192768

IUPACmethyl 2-but-2-ynylsulfanylbenzoate
SMILESCC#CCSc1ccccc1C(=O)OC
InChIInChI=1S/C12H12O2S/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h5-8H,9H2,1-2H3
InChIKeyDHRXBRVETYBRNM-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-but-2-ynylsulfanylbenzoate

methyl 2-but-2-ynylsulfanylbenzoate (PubChem CID 162192768) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 2-but-2-ynylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-but-2-ynylsulfanylbenzoate
PubChem CID162192768
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-but-2-ynylsulfanylbenzoate
SMILESCC#CCSc1ccccc1C(=O)OC
InChIInChI=1S/C12H12O2S/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h5-8H,9H2,1-2H3
InChIKeyDHRXBRVETYBRNM-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-(2-methylpropanoylsulfanyl)benzoate
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2-pent-3-ynylsulfanylbenzoic acid
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methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
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dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343

Frequently Asked Questions

What is the IUPAC name of methyl 2-but-2-ynylsulfanylbenzoate?
The IUPAC name of methyl 2-but-2-ynylsulfanylbenzoate (CID 162192768) is methyl 2-but-2-ynylsulfanylbenzoate.
What is the SMILES notation for methyl 2-but-2-ynylsulfanylbenzoate?
The canonical SMILES for methyl 2-but-2-ynylsulfanylbenzoate is CC#CCSc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-but-2-ynylsulfanylbenzoate?
The InChIKey is DHRXBRVETYBRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h5-8H,9H2,1-2H3.
What are the key properties of methyl 2-but-2-ynylsulfanylbenzoate?
methyl 2-but-2-ynylsulfanylbenzoate has a molecular weight of 220.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-2-ynylsulfanylbenzoate is sourced from PubChem (CID 162192768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).