methyl 2-but-3-enylsulfanylacetate

C7H12O2S — CID 10702112

IUPACmethyl 2-but-3-enylsulfanylacetate
SMILESC=CCCSCC(=O)OC
InChIInChI=1S/C7H12O2S/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeySSEJWAKUVVTCFT-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds5

About methyl 2-but-3-enylsulfanylacetate

methyl 2-but-3-enylsulfanylacetate (PubChem CID 10702112) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl 2-but-3-enylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-but-3-enylsulfanylacetate
PubChem CID10702112
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl 2-but-3-enylsulfanylacetate
SMILESC=CCCSCC(=O)OC
InChIInChI=1S/C7H12O2S/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKeySSEJWAKUVVTCFT-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-but-3-enylsulfanylacetate?
The IUPAC name of methyl 2-but-3-enylsulfanylacetate (CID 10702112) is methyl 2-but-3-enylsulfanylacetate.
What is the SMILES notation for methyl 2-but-3-enylsulfanylacetate?
The canonical SMILES for methyl 2-but-3-enylsulfanylacetate is C=CCCSCC(=O)OC.
What is the InChIKey of methyl 2-but-3-enylsulfanylacetate?
The InChIKey is SSEJWAKUVVTCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-4-5-10-6-7(8)9-2/h3H,1,4-6H2,2H3.
What are the key properties of methyl 2-but-3-enylsulfanylacetate?
methyl 2-but-3-enylsulfanylacetate has a molecular weight of 160.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-but-3-enylsulfanylacetate is sourced from PubChem (CID 10702112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).