butan-2-ylsulfinylmethylbenzene

C11H16OS — CID 13450422

IUPACbutan-2-ylsulfinylmethylbenzene
SMILESCCC(C)S(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-10(2)13(12)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyORDPOVWBRVSRHS-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.73
Rot. Bonds4

About butan-2-ylsulfinylmethylbenzene

butan-2-ylsulfinylmethylbenzene (PubChem CID 13450422) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is butan-2-ylsulfinylmethylbenzene.

Molecular Properties

Compound Namebutan-2-ylsulfinylmethylbenzene
PubChem CID13450422
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Namebutan-2-ylsulfinylmethylbenzene
SMILESCCC(C)S(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-10(2)13(12)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyORDPOVWBRVSRHS-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfinylmethylbenzene?
The IUPAC name of butan-2-ylsulfinylmethylbenzene (CID 13450422) is butan-2-ylsulfinylmethylbenzene.
What is the SMILES notation for butan-2-ylsulfinylmethylbenzene?
The canonical SMILES for butan-2-ylsulfinylmethylbenzene is CCC(C)S(=O)Cc1ccccc1.
What is the InChIKey of butan-2-ylsulfinylmethylbenzene?
The InChIKey is ORDPOVWBRVSRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-10(2)13(12)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of butan-2-ylsulfinylmethylbenzene?
butan-2-ylsulfinylmethylbenzene has a molecular weight of 196.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfinylmethylbenzene is sourced from PubChem (CID 13450422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).