3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one

C20H36O5S — CID 163834477

IUPAC3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one
SMILESCC(C)C(=O)COCC(=O)C(C)C.CC(C)C(=O)CSCC(=O)C(C)C
InChIInChI=1S/C10H18O3.C10H18O2S/c2*1-7(2)9(11)5-13-6-10(12)8(3)4/h2*7-8H,5-6H2,1-4H3
InChIKeyOGNHXPAUGNHSHT-UHFFFAOYSA-N
MW388.57 g/mol
LogP3.62
Rot. Bonds12

About 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one

3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one (PubChem CID 163834477) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one
PubChem CID163834477
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one
SMILESCC(C)C(=O)COCC(=O)C(C)C.CC(C)C(=O)CSCC(=O)C(C)C
InChIInChI=1S/C10H18O3.C10H18O2S/c2*1-7(2)9(11)5-13-6-10(12)8(3)4/h2*7-8H,5-6H2,1-4H3
InChIKeyOGNHXPAUGNHSHT-UHFFFAOYSA-N
XLogP3.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one?
The IUPAC name of 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one (CID 163834477) is 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one?
The canonical SMILES for 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one is CC(C)C(=O)COCC(=O)C(C)C.CC(C)C(=O)CSCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one?
The InChIKey is OGNHXPAUGNHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C10H18O2S/c2*1-7(2)9(11)5-13-6-10(12)8(3)4/h2*7-8H,5-6H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one?
3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one has a molecular weight of 388.57 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-2-oxobutoxy)butan-2-one;3-methyl-1-(3-methyl-2-oxobutyl)sulfanylbutan-2-one is sourced from PubChem (CID 163834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).