2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

C9H11NO2S — CID 139243958

IUPAC2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCc1ccc(S2(=O)=NCCO2)cc1
InChIInChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11)10-6-7-12-13/h2-5H,6-7H2,1H3
InChIKeyKPKWDELPUQYXFE-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.77
Rot. Bonds1

About 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (PubChem CID 139243958) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
PubChem CID139243958
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCc1ccc(S2(=O)=NCCO2)cc1
InChIInChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11)10-6-7-12-13/h2-5H,6-7H2,1H3
InChIKeyKPKWDELPUQYXFE-UHFFFAOYSA-N
XLogP1.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The IUPAC name of 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (CID 139243958) is 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.
What is the SMILES notation for 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The canonical SMILES for 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is Cc1ccc(S2(=O)=NCCO2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The InChIKey is KPKWDELPUQYXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13(11)10-6-7-12-13/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide has a molecular weight of 197.26 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is sourced from PubChem (CID 139243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).