3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate

C15H30O2S — CID 58263474

IUPAC3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate
SMILESCC(CC(=O)OC(C)C(C)(C)C)SCC(C)(C)C
InChIInChI=1S/C15H30O2S/c1-11(18-10-14(3,4)5)9-13(16)17-12(2)15(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyRBFGDHBJPGQSLD-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.52
Rot. Bonds5

About 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate

3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate (PubChem CID 58263474) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate
PubChem CID58263474
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate
SMILESCC(CC(=O)OC(C)C(C)(C)C)SCC(C)(C)C
InChIInChI=1S/C15H30O2S/c1-11(18-10-14(3,4)5)9-13(16)17-12(2)15(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyRBFGDHBJPGQSLD-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate?
The IUPAC name of 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate (CID 58263474) is 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate is CC(CC(=O)OC(C)C(C)(C)C)SCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate?
The InChIKey is RBFGDHBJPGQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-11(18-10-14(3,4)5)9-13(16)17-12(2)15(6,7)8/h11-12H,9-10H2,1-8H3.
What are the key properties of 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate?
3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate has a molecular weight of 274.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 3-(2,2-dimethylpropylsulfanyl)butanoate is sourced from PubChem (CID 58263474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).