methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate

C8H14O3S — CID 53471938

IUPACmethyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
SMILESCOC(=O)CC(C)CC(=S)OC
InChIInChI=1S/C8H14O3S/c1-6(4-7(9)10-2)5-8(12)11-3/h6H,4-5H2,1-3H3
InChIKeyBWJVSFCFXVOBGJ-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.55
Rot. Bonds4

About methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate

methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate (PubChem CID 53471938) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
PubChem CID53471938
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
SMILESCOC(=O)CC(C)CC(=S)OC
InChIInChI=1S/C8H14O3S/c1-6(4-7(9)10-2)5-8(12)11-3/h6H,4-5H2,1-3H3
InChIKeyBWJVSFCFXVOBGJ-UHFFFAOYSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl 3-methylhept-6-enoate
CID 19865945
O-methyl 3-hydroxybutanethioate
CID 87475263
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-methylbutanoate
CID 83479099
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 4-(tert-butylamino)-3-methylbutanoate
CID 13402644
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate?
The IUPAC name of methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate (CID 53471938) is methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate.
What is the SMILES notation for methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate?
The canonical SMILES for methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate is COC(=O)CC(C)CC(=S)OC.
What is the InChIKey of methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate?
The InChIKey is BWJVSFCFXVOBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(4-7(9)10-2)5-8(12)11-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate?
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate has a molecular weight of 190.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate is sourced from PubChem (CID 53471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).