methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate

C14H18O2S — CID 139256365

IUPACmethyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
SMILESCCCSC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O2S/c1-3-9-17-11-13(14(15)16-2)10-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3/b13-10+
InChIKeyDYHPLMMVBOWWHW-JLHYYAGUSA-N
MW250.36 g/mol
LogP3.39
Rot. Bonds6

About methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate

methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate (PubChem CID 139256365) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
PubChem CID139256365
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
SMILESCCCSC/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O2S/c1-3-9-17-11-13(14(15)16-2)10-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3/b13-10+
InChIKeyDYHPLMMVBOWWHW-JLHYYAGUSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.39
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

dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
CID 71456452
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 102435733
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
CID 175495515
2-acetamido-3-[(Z)-2-ethoxycarbonyl-3-phenylprop-2-enyl]sulfanylpropanoic acid
CID 166109096
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate (CID 139256365) is methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate is CCCSC/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate?
The InChIKey is DYHPLMMVBOWWHW-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-9-17-11-13(14(15)16-2)10-12-7-5-4-6-8-12/h4-8,10H,3,9,11H2,1-2H3/b13-10+.
What are the key properties of methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate?
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate has a molecular weight of 250.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 139256365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).