(2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide

C12H17NO2S — CID 73096884

IUPAC2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2lambda6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCC1=CC=C(C=C1)S2(=NC(CO2)C(C)C)=O
InChIInChI=1S/C12H17NO2S/c1-9(2)12-8-15-16(14,13-12)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyQCNBRUOJSNBOIE-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.40
Rot. Bonds2

About (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide

(2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide (PubChem CID 73096884) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2lambda6-thia-3-azacyclopent-2-ene 2-oxide.

Molecular Properties

Compound Name(2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide
PubChem CID73096884
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2lambda6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCC1=CC=C(C=C1)S2(=NC(CO2)C(C)C)=O
InChIInChI=1S/C12H17NO2S/c1-9(2)12-8-15-16(14,13-12)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyQCNBRUOJSNBOIE-UHFFFAOYSA-N
XLogP3.40
TPSA47.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide?
The IUPAC name of (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide (CID 73096884) is 2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2lambda6-thia-3-azacyclopent-2-ene 2-oxide.
What is the SMILES notation for (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide?
The canonical SMILES for (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide is CC1=CC=C(C=C1)S2(=NC(CO2)C(C)C)=O.
What is the InChIKey of (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide?
The InChIKey is QCNBRUOJSNBOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)12-8-15-16(14,13-12)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3.
What are the key properties of (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide?
(2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide has a molecular weight of 239.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide is sourced from PubChem (CID 73096884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).