butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate

C16H22O2S — CID 13138987

IUPACbutyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate
SMILESCCCCOC(=O)/C=C(\C)C(C)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-4-5-11-18-16(17)12-13(2)14(3)19-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/b13-12+
InChIKeyBXISUUKAKIPXKZ-OUKQBFOZSA-N
MW278.42 g/mol
LogP4.46
Rot. Bonds7

About butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate

butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate (PubChem CID 13138987) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate
PubChem CID13138987
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namebutyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate
SMILESCCCCOC(=O)/C=C(\C)C(C)Sc1ccccc1
InChIInChI=1S/C16H22O2S/c1-4-5-11-18-16(17)12-13(2)14(3)19-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/b13-12+
InChIKeyBXISUUKAKIPXKZ-OUKQBFOZSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Ethyl 3-phenylthiopropionate
CID 320403
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
(Phenylthio)acetic acid, propyl ester
CID 177292
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate?
The IUPAC name of butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate (CID 13138987) is butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate.
What is the SMILES notation for butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate?
The canonical SMILES for butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate is CCCCOC(=O)/C=C(\C)C(C)Sc1ccccc1.
What is the InChIKey of butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate?
The InChIKey is BXISUUKAKIPXKZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H22O2S/c1-4-5-11-18-16(17)12-13(2)14(3)19-15-9-7-6-8-10-15/h6-10,12,14H,4-5,11H2,1-3H3/b13-12+.
What are the key properties of butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate?
butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-methyl-4-phenylsulfanylpent-2-enoate is sourced from PubChem (CID 13138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).