tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)

C33H58OS — CID 161257204

IUPACtert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.COc1ccccc1SCCC(C)(C)C
InChIInChI=1S/C13H20OS.C10H14.2C5H12/c1-13(2,3)9-10-15-12-8-6-5-7-11(12)14-4;1-10(2,3)9-7-5-4-6-8-9;2*1-5(2,3)4/h5-8H,9-10H2,1-4H3;4-8H,1-3H3;2*1-4H3
InChIKeyVCBRJFBLWLBNKQ-UHFFFAOYSA-N
MW502.89 g/mol
LogP11.31
Rot. Bonds4

About tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)

tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane) (PubChem CID 161257204) has the molecular formula C33H58OS and a molecular weight of 502.89 g/mol. Its IUPAC name is tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane).

Molecular Properties

Compound Nametert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)
PubChem CID161257204
Molecular FormulaC33H58OS
Molecular Weight502.89 g/mol
Exact Mass502.42
IUPAC Nametert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.COc1ccccc1SCCC(C)(C)C
InChIInChI=1S/C13H20OS.C10H14.2C5H12/c1-13(2,3)9-10-15-12-8-6-5-7-11(12)14-4;1-10(2,3)9-7-5-4-6-8-9;2*1-5(2,3)4/h5-8H,9-10H2,1-4H3;4-8H,1-3H3;2*1-4H3
InChIKeyVCBRJFBLWLBNKQ-UHFFFAOYSA-N
XLogP11.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)?
The IUPAC name of tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane) (CID 161257204) is tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane).
What is the SMILES notation for tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)?
The canonical SMILES for tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.COc1ccccc1SCCC(C)(C)C.
What is the InChIKey of tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)?
The InChIKey is VCBRJFBLWLBNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS.C10H14.2C5H12/c1-13(2,3)9-10-15-12-8-6-5-7-11(12)14-4;1-10(2,3)9-7-5-4-6-8-9;2*1-5(2,3)4/h5-8H,9-10H2,1-4H3;4-8H,1-3H3;2*1-4H3.
What are the key properties of tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane)?
tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane) has a molecular weight of 502.89 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-(3,3-dimethylbutylsulfanyl)-2-methoxybenzene;bis(2,2-dimethylpropane) is sourced from PubChem (CID 161257204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).