(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile

C13H15NO2S — CID 67707263

IUPAC(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile
SMILESCOc1ccc(CSC2COC[C@H]2C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-15-12-4-2-10(3-5-12)9-17-13-8-16-7-11(13)6-14/h2-5,11,13H,7-9H2,1H3/t11-,13?/m1/s1
InChIKeyQVUTURVHQLOEEZ-JTDNENJMSA-N
MW249.33 g/mol
LogP2.47
Rot. Bonds4

About (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile

(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile (PubChem CID 67707263) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile
PubChem CID67707263
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile
SMILESCOc1ccc(CSC2COC[C@H]2C#N)cc1
InChIInChI=1S/C13H15NO2S/c1-15-12-4-2-10(3-5-12)9-17-13-8-16-7-11(13)6-14/h2-5,11,13H,7-9H2,1H3/t11-,13?/m1/s1
InChIKeyQVUTURVHQLOEEZ-JTDNENJMSA-N
XLogP2.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile?
The IUPAC name of (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile (CID 67707263) is (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile.
What is the SMILES notation for (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile?
The canonical SMILES for (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile is COc1ccc(CSC2COC[C@H]2C#N)cc1.
What is the InChIKey of (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile?
The InChIKey is QVUTURVHQLOEEZ-JTDNENJMSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-15-12-4-2-10(3-5-12)9-17-13-8-16-7-11(13)6-14/h2-5,11,13H,7-9H2,1H3/t11-,13?/m1/s1.
What are the key properties of (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile?
(3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-methoxyphenyl)methylsulfanyl]oxolane-3-carbonitrile is sourced from PubChem (CID 67707263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).