4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene

C21H20O2S — CID 138683230

IUPAC4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
SMILESCOc1ccc(C)c(-c2ccccc2[S@@](=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H20O2S/c1-15-8-12-18(13-9-15)24(22)21-7-5-4-6-19(21)20-14-17(23-3)11-10-16(20)2/h4-14H,1-3H3/t24-/m0/s1
InChIKeyKOBIAULNYQWKRQ-DEOSSOPVSA-N
MW336.46 g/mol
LogP5.15
Rot. Bonds4

About 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene

4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene (PubChem CID 138683230) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene.

Molecular Properties

Compound Name4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
PubChem CID138683230
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
SMILESCOc1ccc(C)c(-c2ccccc2[S@@](=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H20O2S/c1-15-8-12-18(13-9-15)24(22)21-7-5-4-6-19(21)20-14-17(23-3)11-10-16(20)2/h4-14H,1-3H3/t24-/m0/s1
InChIKeyKOBIAULNYQWKRQ-DEOSSOPVSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene?
The IUPAC name of 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene (CID 138683230) is 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene.
What is the SMILES notation for 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene?
The canonical SMILES for 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene is COc1ccc(C)c(-c2ccccc2[S@@](=O)c2ccc(C)cc2)c1.
What is the InChIKey of 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene?
The InChIKey is KOBIAULNYQWKRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C21H20O2S/c1-15-8-12-18(13-9-15)24(22)21-7-5-4-6-19(21)20-14-17(23-3)11-10-16(20)2/h4-14H,1-3H3/t24-/m0/s1.
What are the key properties of 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene?
4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene has a molecular weight of 336.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene is sourced from PubChem (CID 138683230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).