butyl 4-prop-2-enylsulfanylbutanoate

C11H20O2S — CID 57007051

IUPACbutyl 4-prop-2-enylsulfanylbutanoate
SMILESC=CCSCCCC(=O)OCCCC
InChIInChI=1S/C11H20O2S/c1-3-5-8-13-11(12)7-6-10-14-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyHANUDKDPNAERKI-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.03
Rot. Bonds9

About butyl 4-prop-2-enylsulfanylbutanoate

butyl 4-prop-2-enylsulfanylbutanoate (PubChem CID 57007051) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is butyl 4-prop-2-enylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 4-prop-2-enylsulfanylbutanoate
PubChem CID57007051
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namebutyl 4-prop-2-enylsulfanylbutanoate
SMILESC=CCSCCCC(=O)OCCCC
InChIInChI=1S/C11H20O2S/c1-3-5-8-13-11(12)7-6-10-14-9-4-2/h4H,2-3,5-10H2,1H3
InChIKeyHANUDKDPNAERKI-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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 4-prop-2-enylsulfanylbutanoate?
The IUPAC name of butyl 4-prop-2-enylsulfanylbutanoate (CID 57007051) is butyl 4-prop-2-enylsulfanylbutanoate.
What is the SMILES notation for butyl 4-prop-2-enylsulfanylbutanoate?
The canonical SMILES for butyl 4-prop-2-enylsulfanylbutanoate is C=CCSCCCC(=O)OCCCC.
What is the InChIKey of butyl 4-prop-2-enylsulfanylbutanoate?
The InChIKey is HANUDKDPNAERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-5-8-13-11(12)7-6-10-14-9-4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of butyl 4-prop-2-enylsulfanylbutanoate?
butyl 4-prop-2-enylsulfanylbutanoate has a molecular weight of 216.35 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-prop-2-enylsulfanylbutanoate is sourced from PubChem (CID 57007051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).