methyl 3-but-3-enylsulfanyl-2-methylpropanoate

C9H16O2S — CID 64722738

IUPACmethyl 3-but-3-enylsulfanyl-2-methylpropanoate
SMILESC=CCCSCC(C)C(=O)OC
InChIInChI=1S/C9H16O2S/c1-4-5-6-12-7-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyVGKMWKHVPOVLAT-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.10
Rot. Bonds6

About methyl 3-but-3-enylsulfanyl-2-methylpropanoate

methyl 3-but-3-enylsulfanyl-2-methylpropanoate (PubChem CID 64722738) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 3-but-3-enylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-but-3-enylsulfanyl-2-methylpropanoate
PubChem CID64722738
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 3-but-3-enylsulfanyl-2-methylpropanoate
SMILESC=CCCSCC(C)C(=O)OC
InChIInChI=1S/C9H16O2S/c1-4-5-6-12-7-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyVGKMWKHVPOVLAT-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.10
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 3-but-3-enylsulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-but-3-enylsulfanyl-2-methylpropanoate (CID 64722738) is methyl 3-but-3-enylsulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-but-3-enylsulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-but-3-enylsulfanyl-2-methylpropanoate is C=CCCSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-but-3-enylsulfanyl-2-methylpropanoate?
The InChIKey is VGKMWKHVPOVLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-5-6-12-7-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of methyl 3-but-3-enylsulfanyl-2-methylpropanoate?
methyl 3-but-3-enylsulfanyl-2-methylpropanoate has a molecular weight of 188.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-3-enylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 64722738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).