2-methylpropyl 3-prop-2-enylsulfanylpropanoate

C10H18O2S — CID 545376

IUPAC2-methylpropyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCC(C)C
InChIInChI=1S/C10H18O2S/c1-4-6-13-7-5-10(11)12-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyQSSWDRZOZNJUHU-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.49
Rot. Bonds7

About 2-methylpropyl 3-prop-2-enylsulfanylpropanoate

2-methylpropyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 545376) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-methylpropyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-prop-2-enylsulfanylpropanoate
PubChem CID545376
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-methylpropyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCC(C)C
InChIInChI=1S/C10H18O2S/c1-4-6-13-7-5-10(11)12-8-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyQSSWDRZOZNJUHU-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.49
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 2-methylpropyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of 2-methylpropyl 3-prop-2-enylsulfanylpropanoate (CID 545376) is 2-methylpropyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is QSSWDRZOZNJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-6-13-7-5-10(11)12-8-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-methylpropyl 3-prop-2-enylsulfanylpropanoate?
2-methylpropyl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 202.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).