2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole

C16H15NO2S2 — CID 97031157

IUPAC2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc([S@@](=O)Cc2ncc(-c3cccs3)o2)cc1C
InChIInChI=1S/C16H15NO2S2/c1-11-5-6-13(8-12(11)2)21(18)10-16-17-9-14(19-16)15-4-3-7-20-15/h3-9H,10H2,1-2H3/t21-/m0/s1
InChIKeyZCTUWMMQWLXVMW-NRFANRHFSA-N
MW317.44 g/mol
LogP4.33
Rot. Bonds4

About 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole

2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole (PubChem CID 97031157) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole
PubChem CID97031157
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole
SMILESCc1ccc([S@@](=O)Cc2ncc(-c3cccs3)o2)cc1C
InChIInChI=1S/C16H15NO2S2/c1-11-5-6-13(8-12(11)2)21(18)10-16-17-9-14(19-16)15-4-3-7-20-15/h3-9H,10H2,1-2H3/t21-/m0/s1
InChIKeyZCTUWMMQWLXVMW-NRFANRHFSA-N
XLogP4.33
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole (CID 97031157) is 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole is Cc1ccc([S@@](=O)Cc2ncc(-c3cccs3)o2)cc1C.
What is the InChIKey of 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole?
The InChIKey is ZCTUWMMQWLXVMW-NRFANRHFSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-11-5-6-13(8-12(11)2)21(18)10-16-17-9-14(19-16)15-4-3-7-20-15/h3-9H,10H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole?
2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole has a molecular weight of 317.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(3,4-dimethylphenyl)sulfinyl]methyl]-5-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 97031157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).