1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one

C36H76O6S2 — CID 160958821

IUPAC1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C.CC(C)(C)CS(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O.C9H20O2S.C9H18O.C8H18O2S/c1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7-12(10,11)9(4,5)6;1-8(2,3)7(10)9(4,5)6;1-7(2,3)11(9,10)8(4,5)6/h7H2,1-6H3;7H2,1-6H3;1-6H3;1-6H3
InChIKeySWTCKPXGARJZMY-UHFFFAOYSA-N
MW669.13 g/mol
LogP9.93
Rot. Bonds2

About 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one

1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one (PubChem CID 160958821) has the molecular formula C36H76O6S2 and a molecular weight of 669.13 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one
PubChem CID160958821
Molecular FormulaC36H76O6S2
Molecular Weight669.13 g/mol
Exact Mass668.51
IUPAC Name1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C.CC(C)(C)CS(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H20O.C9H20O2S.C9H18O.C8H18O2S/c1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7-12(10,11)9(4,5)6;1-8(2,3)7(10)9(4,5)6;1-7(2,3)11(9,10)8(4,5)6/h7H2,1-6H3;7H2,1-6H3;1-6H3;1-6H3
InChIKeySWTCKPXGARJZMY-UHFFFAOYSA-N
XLogP9.93
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.13
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one with MolForge

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Related Compounds

methane;2,2,5,5-tetramethylhexan-3-one;2,2,7,7-tetramethyloctane-3,6-dione;2,2,4,4-tetramethylpentan-3-one
CID 160545510
methane;2,2,5,5-tetramethylhexan-3-one;(E)-2,2,5,5-tetramethylhex-3-en-3-ol
CID 158142695
azanide;bis(2-methylpropane);2,2,5,5-tetramethylhexan-3-one;2,2,5,5-tetramethylhexan-3-ylideneazanide;bis(yttrium)
CID 158320075
6-hydroxy-2,2,5,5-tetramethylheptan-3-one
CID 129106524
5-hydroxy-2,2,5,6-tetramethylheptan-3-one
CID 134924643
1-(2,2-dimethylpropylsulfonyl)propan-2-one
CID 58530448
7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
CID 89393611
3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
CID 115021593
(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
2-methoxy-2,5,5-trimethylhexan-3-one
CID 159398814
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
CID 64641996
4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
CID 167554026

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one (CID 160958821) is 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)C.CC(C)(C)CC(=O)C(C)(C)C.CC(C)(C)CS(=O)(=O)C(C)(C)C.CC(C)(C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one?
The InChIKey is SWTCKPXGARJZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C9H20O2S.C9H18O.C8H18O2S/c1-9(2,3)7-8(11)10(4,5)6;1-8(2,3)7-12(10,11)9(4,5)6;1-8(2,3)7(10)9(4,5)6;1-7(2,3)11(9,10)8(4,5)6/h7H2,1-6H3;7H2,1-6H3;1-6H3;1-6H3.
What are the key properties of 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one?
1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one has a molecular weight of 669.13 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2,2-dimethylpropane;2-tert-butylsulfonyl-2-methylpropane;2,2,5,5-tetramethylhexan-3-one;2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 160958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).