2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane

C27H72O4S3 — CID 161267370

IUPAC2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane
SMILESC.C.C.C.CC(C)(C)S(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)C(C)(C)C.CCC.COC.CSC
InChIInChI=1S/C8H18O2S.C8H18OS.C3H8.C2H6O.C2H6S.4CH4/c1-7(2,3)11(9,10)8(4,5)6;1-7(2,3)10(9)8(4,5)6;3*1-3-2;;;;/h1-6H3;1-6H3;3H2,1-2H3;2*1-2H3;4*1H4
InChIKeyVDJCNELJIWDAOA-UHFFFAOYSA-N
MW557.07 g/mol
LogP9.53
Rot. Bonds

About 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane

2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane (PubChem CID 161267370) has the molecular formula C27H72O4S3 and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane.

Molecular Properties

Compound Name2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane
PubChem CID161267370
Molecular FormulaC27H72O4S3
Molecular Weight557.07 g/mol
Exact Mass556.46
IUPAC Name2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane
SMILESC.C.C.C.CC(C)(C)S(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)C(C)(C)C.CCC.COC.CSC
InChIInChI=1S/C8H18O2S.C8H18OS.C3H8.C2H6O.C2H6S.4CH4/c1-7(2,3)11(9,10)8(4,5)6;1-7(2,3)10(9)8(4,5)6;3*1-3-2;;;;/h1-6H3;1-6H3;3H2,1-2H3;2*1-2H3;4*1H4
InChIKeyVDJCNELJIWDAOA-UHFFFAOYSA-N
XLogP9.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane
CID 161376368
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CID 160800714
2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;N,N-ditert-butylhydroxylamine
CID 165038422
2-tert-butylsulfonyl-2-methylpropane;2-methyl-2-propan-2-ylsulfinylpropane
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CID 58548756
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CID 160630765
benzene;ethane;methoxymethane;methylsulfanylmethane;propane;propan-2-one
CID 158612029
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 162228848
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 158852224
benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
CID 160852246
dimethoxy(dimethyl)silane;N,N-dimethylmethanamine;2,2-dimethylpropane;methoxymethane;N-methylacetamide;methyl acetate;N-methylmethanamine;methyl methanesulfonate;methyl N-methylcarbamate;2-methylpropane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propane;propan-2-one;tetramethylsilane
CID 159126287

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane?
The IUPAC name of 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane (CID 161267370) is 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane.
What is the SMILES notation for 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane?
The canonical SMILES for 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane is C.C.C.C.CC(C)(C)S(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)C(C)(C)C.CCC.COC.CSC.
What is the InChIKey of 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane?
The InChIKey is VDJCNELJIWDAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2S.C8H18OS.C3H8.C2H6O.C2H6S.4CH4/c1-7(2,3)11(9,10)8(4,5)6;1-7(2,3)10(9)8(4,5)6;3*1-3-2;;;;/h1-6H3;1-6H3;3H2,1-2H3;2*1-2H3;4*1H4.
What are the key properties of 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane?
2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane has a molecular weight of 557.07 g/mol, XLogP of 9.53, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-2-methylpropane;2-tert-butylsulfonyl-2-methylpropane;methane;methoxymethane;methylsulfanylmethane;propane is sourced from PubChem (CID 161267370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).