tert-butylsulfinylmethylbenzene

C11H16OS — CID 561147

IUPACtert-butylsulfinylmethylbenzene
SMILESCC(C)(C)S(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-11(2,3)13(12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHOHHGPSMIBONTK-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.73
Rot. Bonds2

About tert-butylsulfinylmethylbenzene

tert-butylsulfinylmethylbenzene (PubChem CID 561147) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is tert-butylsulfinylmethylbenzene.

Molecular Properties

Compound Nametert-butylsulfinylmethylbenzene
PubChem CID561147
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Nametert-butylsulfinylmethylbenzene
SMILESCC(C)(C)S(=O)Cc1ccccc1
InChIInChI=1S/C11H16OS/c1-11(2,3)13(12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHOHHGPSMIBONTK-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 tert-butylsulfinylmethylbenzene?
The IUPAC name of tert-butylsulfinylmethylbenzene (CID 561147) is tert-butylsulfinylmethylbenzene.
What is the SMILES notation for tert-butylsulfinylmethylbenzene?
The canonical SMILES for tert-butylsulfinylmethylbenzene is CC(C)(C)S(=O)Cc1ccccc1.
What is the InChIKey of tert-butylsulfinylmethylbenzene?
The InChIKey is HOHHGPSMIBONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-11(2,3)13(12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butylsulfinylmethylbenzene?
tert-butylsulfinylmethylbenzene has a molecular weight of 196.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfinylmethylbenzene is sourced from PubChem (CID 561147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).