2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene

C16H18OS — CID 90046085

IUPAC2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1S(C)=O
InChIInChI=1S/C16H18OS/c1-12(2)15-10-9-14(11-16(15)18(3)17)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyBBLUAIXFOUFEOV-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.21
Rot. Bonds3

About 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene

2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene (PubChem CID 90046085) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene
PubChem CID90046085
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene
SMILESCC(C)c1ccc(-c2ccccc2)cc1S(C)=O
InChIInChI=1S/C16H18OS/c1-12(2)15-10-9-14(11-16(15)18(3)17)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyBBLUAIXFOUFEOV-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene?
The IUPAC name of 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene (CID 90046085) is 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene is CC(C)c1ccc(-c2ccccc2)cc1S(C)=O.
What is the InChIKey of 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene?
The InChIKey is BBLUAIXFOUFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-12(2)15-10-9-14(11-16(15)18(3)17)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene?
2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene has a molecular weight of 258.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-4-phenyl-1-propan-2-ylbenzene is sourced from PubChem (CID 90046085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).