(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

C12H17NO2S — CID 25039156

IUPAC(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCc1ccc([S@@]2(=O)=N[C@@H](C(C)C)CO2)cc1
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/t12-,16+/m1/s1
InChIKeyQCNBRUOJSNBOIE-WBMJQRKESA-N
MW239.34 g/mol
LogP2.79
Rot. Bonds2

About (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide

(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (PubChem CID 25039156) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.

Molecular Properties

Compound Name(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
PubChem CID25039156
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide
SMILESCc1ccc([S@@]2(=O)=N[C@@H](C(C)C)CO2)cc1
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/t12-,16+/m1/s1
InChIKeyQCNBRUOJSNBOIE-WBMJQRKESA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The IUPAC name of (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide (CID 25039156) is (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide.
What is the SMILES notation for (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The canonical SMILES for (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is Cc1ccc([S@@]2(=O)=N[C@@H](C(C)C)CO2)cc1.
What is the InChIKey of (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
The InChIKey is QCNBRUOJSNBOIE-WBMJQRKESA-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/t12-,16+/m1/s1.
What are the key properties of (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide?
(2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide has a molecular weight of 239.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-methylphenyl)-4-propan-2-yl-1-oxa-2λ6-thia-3-azacyclopent-2-ene 2-oxide is sourced from PubChem (CID 25039156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).