methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate

C12H20O2S — CID 12950005

IUPACmethyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate
SMILESC=CC/C(=C\SCCCCC)C(=O)OC
InChIInChI=1S/C12H20O2S/c1-4-6-7-9-15-10-11(8-5-2)12(13)14-3/h5,10H,2,4,6-9H2,1,3H3/b11-10+
InChIKeyWCWMUHZBGPMYFN-ZHACJKMWSA-N
MW228.36 g/mol
LogP3.54
Rot. Bonds8

About methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate

methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate (PubChem CID 12950005) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate
PubChem CID12950005
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Namemethyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate
SMILESC=CC/C(=C\SCCCCC)C(=O)OC
InChIInChI=1S/C12H20O2S/c1-4-6-7-9-15-10-11(8-5-2)12(13)14-3/h5,10H,2,4,6-9H2,1,3H3/b11-10+
InChIKeyWCWMUHZBGPMYFN-ZHACJKMWSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-prop-2-enylhex-2-enoate
CID 174771854
S-hexyl but-3-enethioate
CID 10035351
methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate
CID 57408028
ethyl (Z)-2-cyano-3-hexadecylsulfanylprop-2-enoate
CID 58713892
(E)-3-hexylsulfanyl-2-methylprop-2-enoate
CID 22075694
2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
methyl (E)-2-ethyldec-2-enoate
CID 25232141
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
methyl 2-pentylidenehexadecanoate
CID 174821215
methyl 2-methylideneoct-3-enoate
CID 174297773
S-hexyl prop-2-enethioate
CID 57039086
dodecane-1-thiol;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174301392

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate?
The IUPAC name of methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate (CID 12950005) is methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate.
What is the SMILES notation for methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate?
The canonical SMILES for methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate is C=CC/C(=C\SCCCCC)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate?
The InChIKey is WCWMUHZBGPMYFN-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H20O2S/c1-4-6-7-9-15-10-11(8-5-2)12(13)14-3/h5,10H,2,4,6-9H2,1,3H3/b11-10+.
What are the key properties of methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate?
methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate has a molecular weight of 228.36 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate is sourced from PubChem (CID 12950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).