methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate

C13H11NO2S — CID 143183821

IUPACmethyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC#CCS2)cc1C
InChIInChI=1S/C13H11NO2S/c1-9-8-10(12-14-6-3-7-17-12)4-5-11(9)13(15)16-2/h4-5,8H,7H2,1-2H3
InChIKeyQTRIJWRBUQEPAV-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate

methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate (PubChem CID 143183821) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate
PubChem CID143183821
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namemethyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NC#CCS2)cc1C
InChIInChI=1S/C13H11NO2S/c1-9-8-10(12-14-6-3-7-17-12)4-5-11(9)13(15)16-2/h4-5,8H,7H2,1-2H3
InChIKeyQTRIJWRBUQEPAV-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate?
The IUPAC name of methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate (CID 143183821) is methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate.
What is the SMILES notation for methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate?
The canonical SMILES for methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate is COC(=O)c1ccc(C2=NC#CCS2)cc1C.
What is the InChIKey of methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate?
The InChIKey is QTRIJWRBUQEPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-8-10(12-14-6-3-7-17-12)4-5-11(9)13(15)16-2/h4-5,8H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate?
methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate has a molecular weight of 245.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate is sourced from PubChem (CID 143183821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).