tert-butyl 2-(2-methylbutylsulfanyl)propanoate

C12H24O2S — CID 103749760

IUPACtert-butyl 2-(2-methylbutylsulfanyl)propanoate
SMILESCCC(C)CSC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2S/c1-7-9(2)8-15-10(3)11(13)14-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyHJGVYTOINXNJSD-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl 2-(2-methylbutylsulfanyl)propanoate

tert-butyl 2-(2-methylbutylsulfanyl)propanoate (PubChem CID 103749760) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is tert-butyl 2-(2-methylbutylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylbutylsulfanyl)propanoate
PubChem CID103749760
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nametert-butyl 2-(2-methylbutylsulfanyl)propanoate
SMILESCCC(C)CSC(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2S/c1-7-9(2)8-15-10(3)11(13)14-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyHJGVYTOINXNJSD-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 2-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 142319380
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2S)-2-(3-methylpentanoylamino)propanoate
CID 104982280
tert-butyl 3,3,5-trimethylheptanoate
CID 90721899
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340880
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylbutylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(2-methylbutylsulfanyl)propanoate (CID 103749760) is tert-butyl 2-(2-methylbutylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(2-methylbutylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(2-methylbutylsulfanyl)propanoate is CCC(C)CSC(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylbutylsulfanyl)propanoate?
The InChIKey is HJGVYTOINXNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-7-9(2)8-15-10(3)11(13)14-12(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-(2-methylbutylsulfanyl)propanoate?
tert-butyl 2-(2-methylbutylsulfanyl)propanoate has a molecular weight of 232.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylbutylsulfanyl)propanoate is sourced from PubChem (CID 103749760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).