tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene

C47H80OS — CID 161401929

IUPACtert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene
SMILESC.CC.CC.CC.CC.CC(C)(C)Oc1ccccc1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CCc1ccccc1
InChIInChI=1S/C10H14O.C10H14S.C10H14.C8H10.4C2H6.CH4/c2*1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8;4*1-2;/h2*4-8H,1-3H3;4-8H,1-3H3;3-7H,2H2,1H3;4*1-2H3;1H4
InChIKeyVUIQUUMOVOTHLG-UHFFFAOYSA-N
MW693.22 g/mol
LogP16.42
Rot. Bonds3

About tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene

tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene (PubChem CID 161401929) has the molecular formula C47H80OS and a molecular weight of 693.22 g/mol. Its IUPAC name is tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene.

Molecular Properties

Compound Nametert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene
PubChem CID161401929
Molecular FormulaC47H80OS
Molecular Weight693.22 g/mol
Exact Mass692.59
IUPAC Nametert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene
SMILESC.CC.CC.CC.CC.CC(C)(C)Oc1ccccc1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CCc1ccccc1
InChIInChI=1S/C10H14O.C10H14S.C10H14.C8H10.4C2H6.CH4/c2*1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8;4*1-2;/h2*4-8H,1-3H3;4-8H,1-3H3;3-7H,2H2,1H3;4*1-2H3;1H4
InChIKeyVUIQUUMOVOTHLG-UHFFFAOYSA-N
XLogP16.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
CID 162233950
ethane;ethylbenzene
CID 90887003
ethane;ethylbenzene;methoxymethane
CID 91307642
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
ethane;ethylbenzene;propane
CID 91199618
ethylcyclodecapentaene
CID 90861705
N-ethyl-2-methylpropan-2-amine;(2-methylpropan-2-yl)oxybenzene
CID 159885987
acetic acid;ethane;ethylbenzene;methane
CID 159768897

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene?
The IUPAC name of tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene (CID 161401929) is tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene.
What is the SMILES notation for tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene?
The canonical SMILES for tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene is C.CC.CC.CC.CC.CC(C)(C)Oc1ccccc1.CC(C)(C)Sc1ccccc1.CC(C)(C)c1ccccc1.CCc1ccccc1.
What is the InChIKey of tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene?
The InChIKey is VUIQUUMOVOTHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C10H14S.C10H14.C8H10.4C2H6.CH4/c2*1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8;4*1-2;/h2*4-8H,1-3H3;4-8H,1-3H3;3-7H,2H2,1H3;4*1-2H3;1H4.
What are the key properties of tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene?
tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene has a molecular weight of 693.22 g/mol, XLogP of 16.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;tert-butylsulfanylbenzene;ethane;ethylbenzene;methane;(2-methylpropan-2-yl)oxybenzene is sourced from PubChem (CID 161401929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).