butyl 2-prop-2-enylsulfanylbutanoate

C11H20O2S — CID 19076087

IUPACbutyl 2-prop-2-enylsulfanylbutanoate
SMILESC=CCSC(CC)C(=O)OCCCC
InChIInChI=1S/C11H20O2S/c1-4-7-8-13-11(12)10(6-3)14-9-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeySPPMGAWLLGTPTD-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.03
Rot. Bonds8

About butyl 2-prop-2-enylsulfanylbutanoate

butyl 2-prop-2-enylsulfanylbutanoate (PubChem CID 19076087) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is butyl 2-prop-2-enylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-prop-2-enylsulfanylbutanoate
PubChem CID19076087
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namebutyl 2-prop-2-enylsulfanylbutanoate
SMILESC=CCSC(CC)C(=O)OCCCC
InChIInChI=1S/C11H20O2S/c1-4-7-8-13-11(12)10(6-3)14-9-5-2/h5,10H,2,4,6-9H2,1,3H3
InChIKeySPPMGAWLLGTPTD-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.03
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 butyl 2-prop-2-enylsulfanylbutanoate?
The IUPAC name of butyl 2-prop-2-enylsulfanylbutanoate (CID 19076087) is butyl 2-prop-2-enylsulfanylbutanoate.
What is the SMILES notation for butyl 2-prop-2-enylsulfanylbutanoate?
The canonical SMILES for butyl 2-prop-2-enylsulfanylbutanoate is C=CCSC(CC)C(=O)OCCCC.
What is the InChIKey of butyl 2-prop-2-enylsulfanylbutanoate?
The InChIKey is SPPMGAWLLGTPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-7-8-13-11(12)10(6-3)14-9-5-2/h5,10H,2,4,6-9H2,1,3H3.
What are the key properties of butyl 2-prop-2-enylsulfanylbutanoate?
butyl 2-prop-2-enylsulfanylbutanoate has a molecular weight of 216.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-prop-2-enylsulfanylbutanoate is sourced from PubChem (CID 19076087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).