ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate

C16H28O5S — CID 160705791

IUPACethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC.CCOC(=O)C(CC)CSC(C)=O
InChIInChI=1S/C9H16O3S.C7H12O2/c1-4-8(6-13-7(3)10)9(11)12-5-2;1-4-6(3)7(8)9-5-2/h8H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyRRFBLPORLAXUTO-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate

ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate (PubChem CID 160705791) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate
PubChem CID160705791
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Nameethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC.CCOC(=O)C(CC)CSC(C)=O
InChIInChI=1S/C9H16O3S.C7H12O2/c1-4-8(6-13-7(3)10)9(11)12-5-2;1-4-6(3)7(8)9-5-2/h8H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyRRFBLPORLAXUTO-UHFFFAOYSA-N
XLogP3.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate?
The IUPAC name of ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate (CID 160705791) is ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate.
What is the SMILES notation for ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate?
The canonical SMILES for ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate is C=C(CC)C(=O)OCC.CCOC(=O)C(CC)CSC(C)=O.
What is the InChIKey of ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate?
The InChIKey is RRFBLPORLAXUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S.C7H12O2/c1-4-8(6-13-7(3)10)9(11)12-5-2;1-4-6(3)7(8)9-5-2/h8H,4-6H2,1-3H3;3-5H2,1-2H3.
What are the key properties of ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate?
ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate has a molecular weight of 332.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetylsulfanylmethyl)butanoate;ethyl 2-methylidenebutanoate is sourced from PubChem (CID 160705791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).