methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate

C13H24O2S — CID 157498514

IUPACmethyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate
SMILESC=C(C(C)C)[C@@H](CC(=O)OC)C(C)CSC
InChIInChI=1S/C13H24O2S/c1-9(2)11(4)12(7-13(14)15-5)10(3)8-16-6/h9-10,12H,4,7-8H2,1-3,5-6H3/t10?,12-/m0/s1
InChIKeyMGSPSULCUCMASW-KFJBMODSSA-N
MW244.40 g/mol
LogP3.38
Rot. Bonds7

About methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate

methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate (PubChem CID 157498514) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate
PubChem CID157498514
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Namemethyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate
SMILESC=C(C(C)C)[C@@H](CC(=O)OC)C(C)CSC
InChIInChI=1S/C13H24O2S/c1-9(2)11(4)12(7-13(14)15-5)10(3)8-16-6/h9-10,12H,4,7-8H2,1-3,5-6H3/t10?,12-/m0/s1
InChIKeyMGSPSULCUCMASW-KFJBMODSSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate?
The IUPAC name of methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate (CID 157498514) is methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate.
What is the SMILES notation for methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate?
The canonical SMILES for methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate is C=C(C(C)C)[C@@H](CC(=O)OC)C(C)CSC.
What is the InChIKey of methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate?
The InChIKey is MGSPSULCUCMASW-KFJBMODSSA-N. The full InChI is InChI=1S/C13H24O2S/c1-9(2)11(4)12(7-13(14)15-5)10(3)8-16-6/h9-10,12H,4,7-8H2,1-3,5-6H3/t10?,12-/m0/s1.
What are the key properties of methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate?
methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate has a molecular weight of 244.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-4-methylidene-3-(1-methylsulfanylpropan-2-yl)hexanoate is sourced from PubChem (CID 157498514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).