methyl 5-methoxy-5-sulfanylidenepentanoate

C7H12O3S — CID 54249997

IUPACmethyl 5-methoxy-5-sulfanylidenepentanoate
SMILESCOC(=O)CCCC(=S)OC
InChIInChI=1S/C7H12O3S/c1-9-6(8)4-3-5-7(11)10-2/h3-5H2,1-2H3
InChIKeyQWBVOAIWUCMPRH-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.30
Rot. Bonds4

About methyl 5-methoxy-5-sulfanylidenepentanoate

methyl 5-methoxy-5-sulfanylidenepentanoate (PubChem CID 54249997) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 5-methoxy-5-sulfanylidenepentanoate.

Molecular Properties

Compound Namemethyl 5-methoxy-5-sulfanylidenepentanoate
PubChem CID54249997
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 5-methoxy-5-sulfanylidenepentanoate
SMILESCOC(=O)CCCC(=S)OC
InChIInChI=1S/C7H12O3S/c1-9-6(8)4-3-5-7(11)10-2/h3-5H2,1-2H3
InChIKeyQWBVOAIWUCMPRH-UHFFFAOYSA-N
XLogP1.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.30
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

dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl 5-methylidenenonanedioate
CID 121012075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl 6,7-dioxododecanedioate
CID 71343651
CID 5486382
CID 5486382
methyl 4-methoxybutanoate
CID 542317
methyl 4-chloro(111C)butanoate
CID 11579134

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-5-sulfanylidenepentanoate?
The IUPAC name of methyl 5-methoxy-5-sulfanylidenepentanoate (CID 54249997) is methyl 5-methoxy-5-sulfanylidenepentanoate.
What is the SMILES notation for methyl 5-methoxy-5-sulfanylidenepentanoate?
The canonical SMILES for methyl 5-methoxy-5-sulfanylidenepentanoate is COC(=O)CCCC(=S)OC.
What is the InChIKey of methyl 5-methoxy-5-sulfanylidenepentanoate?
The InChIKey is QWBVOAIWUCMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-9-6(8)4-3-5-7(11)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 5-methoxy-5-sulfanylidenepentanoate?
methyl 5-methoxy-5-sulfanylidenepentanoate has a molecular weight of 176.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-5-sulfanylidenepentanoate is sourced from PubChem (CID 54249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).