3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran

C14H16O2S — CID 99828547

IUPAC3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran
SMILESCc1cccc(C)c1C[S@](=O)c1ccoc1C
InChIInChI=1S/C14H16O2S/c1-10-5-4-6-11(2)13(10)9-17(15)14-7-8-16-12(14)3/h4-8H,9H2,1-3H3/t17-/m0/s1
InChIKeyQUOZZXUXYCGUAS-KRWDZBQOSA-N
MW248.35 g/mol
LogP3.51
Rot. Bonds3

About 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran

3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran (PubChem CID 99828547) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran.

Molecular Properties

Compound Name3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran
PubChem CID99828547
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran
SMILESCc1cccc(C)c1C[S@](=O)c1ccoc1C
InChIInChI=1S/C14H16O2S/c1-10-5-4-6-11(2)13(10)9-17(15)14-7-8-16-12(14)3/h4-8H,9H2,1-3H3/t17-/m0/s1
InChIKeyQUOZZXUXYCGUAS-KRWDZBQOSA-N
XLogP3.51
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran?
The IUPAC name of 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran (CID 99828547) is 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran.
What is the SMILES notation for 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran?
The canonical SMILES for 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran is Cc1cccc(C)c1C[S@](=O)c1ccoc1C.
What is the InChIKey of 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran?
The InChIKey is QUOZZXUXYCGUAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C14H16O2S/c1-10-5-4-6-11(2)13(10)9-17(15)14-7-8-16-12(14)3/h4-8H,9H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran?
3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran has a molecular weight of 248.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(2,6-dimethylphenyl)methylsulfinyl]-2-methylfuran is sourced from PubChem (CID 99828547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).