tert-butylsulfanylmethylbenzene

C11H16S — CID 561152

IUPACtert-butylsulfanylmethylbenzene
SMILESCC(C)(C)SCc1ccccc1
InChIInChI=1S/C11H16S/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHDIIUAPZHHLGMR-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.72
Rot. Bonds2

About tert-butylsulfanylmethylbenzene

tert-butylsulfanylmethylbenzene (PubChem CID 561152) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is tert-butylsulfanylmethylbenzene.

Molecular Properties

Compound Nametert-butylsulfanylmethylbenzene
PubChem CID561152
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Nametert-butylsulfanylmethylbenzene
SMILESCC(C)(C)SCc1ccccc1
InChIInChI=1S/C11H16S/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHDIIUAPZHHLGMR-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethylbenzene?
The IUPAC name of tert-butylsulfanylmethylbenzene (CID 561152) is tert-butylsulfanylmethylbenzene.
What is the SMILES notation for tert-butylsulfanylmethylbenzene?
The canonical SMILES for tert-butylsulfanylmethylbenzene is CC(C)(C)SCc1ccccc1.
What is the InChIKey of tert-butylsulfanylmethylbenzene?
The InChIKey is HDIIUAPZHHLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butylsulfanylmethylbenzene?
tert-butylsulfanylmethylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethylbenzene is sourced from PubChem (CID 561152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).