methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate

C12H24O2S — CID 103706172

IUPACmethyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate
SMILESCCCCC(SC(C)C(C)C)C(=O)OC
InChIInChI=1S/C12H24O2S/c1-6-7-8-11(12(13)14-5)15-10(4)9(2)3/h9-11H,6-8H2,1-5H3
InChIKeyGXZPIJGWQJQLTA-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.50
Rot. Bonds7

About methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate

methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate (PubChem CID 103706172) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate
PubChem CID103706172
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Namemethyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate
SMILESCCCCC(SC(C)C(C)C)C(=O)OC
InChIInChI=1S/C12H24O2S/c1-6-7-8-11(12(13)14-5)15-10(4)9(2)3/h9-11H,6-8H2,1-5H3
InChIKeyGXZPIJGWQJQLTA-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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

methyl 2-methylsulfanylhexanoate
CID 115659192
methyl 2-amino-3-methylheptanoate;hydrochloride
CID 175195300
methyl 3-hydroxy-2-propan-2-ylheptanoate
CID 62397377
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-pyrimidin-2-ylsulfanylhexanoate
CID 115608236
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
methyl 2-methyl-3-propylheptanoate
CID 123579979
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate?
The IUPAC name of methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate (CID 103706172) is methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate is CCCCC(SC(C)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate?
The InChIKey is GXZPIJGWQJQLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-6-7-8-11(12(13)14-5)15-10(4)9(2)3/h9-11H,6-8H2,1-5H3.
What are the key properties of methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate?
methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate has a molecular weight of 232.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate is sourced from PubChem (CID 103706172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).