butyl 3-(1-phenylethenylsulfanyl)propanoate

C15H20O2S — CID 25187721

IUPACbutyl 3-(1-phenylethenylsulfanyl)propanoate
SMILESC=C(SCCC(=O)OCCCC)c1ccccc1
InChIInChI=1S/C15H20O2S/c1-3-4-11-17-15(16)10-12-18-13(2)14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3
InChIKeyAJHPGEKGCDLXPN-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.12
Rot. Bonds8

About butyl 3-(1-phenylethenylsulfanyl)propanoate

butyl 3-(1-phenylethenylsulfanyl)propanoate (PubChem CID 25187721) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is butyl 3-(1-phenylethenylsulfanyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(1-phenylethenylsulfanyl)propanoate
PubChem CID25187721
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namebutyl 3-(1-phenylethenylsulfanyl)propanoate
SMILESC=C(SCCC(=O)OCCCC)c1ccccc1
InChIInChI=1S/C15H20O2S/c1-3-4-11-17-15(16)10-12-18-13(2)14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3
InChIKeyAJHPGEKGCDLXPN-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-oxo-4-phenylbutanoate
CID 12510433
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 3-hydroxysulfanylpropanoate
CID 170200177
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
benzoic acid;butyl 4,4-dihydroxypentanoate;propan-2-ol
CID 157232631
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1-phenylethenylsulfanyl)propanoate?
The IUPAC name of butyl 3-(1-phenylethenylsulfanyl)propanoate (CID 25187721) is butyl 3-(1-phenylethenylsulfanyl)propanoate.
What is the SMILES notation for butyl 3-(1-phenylethenylsulfanyl)propanoate?
The canonical SMILES for butyl 3-(1-phenylethenylsulfanyl)propanoate is C=C(SCCC(=O)OCCCC)c1ccccc1.
What is the InChIKey of butyl 3-(1-phenylethenylsulfanyl)propanoate?
The InChIKey is AJHPGEKGCDLXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-3-4-11-17-15(16)10-12-18-13(2)14-8-6-5-7-9-14/h5-9H,2-4,10-12H2,1H3.
What are the key properties of butyl 3-(1-phenylethenylsulfanyl)propanoate?
butyl 3-(1-phenylethenylsulfanyl)propanoate has a molecular weight of 264.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1-phenylethenylsulfanyl)propanoate is sourced from PubChem (CID 25187721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).