methyl (Z)-3-phenylsulfanylhept-2-enoate

C14H18O2S — CID 11265208

IUPACmethyl (Z)-3-phenylsulfanylhept-2-enoate
SMILESCCCC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-4-8-13(11-14(15)16-2)17-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3/b13-11-
InChIKeyUYKKYRNFZWFYSZ-QBFSEMIESA-N
MW250.36 g/mol
LogP4.03
Rot. Bonds6

About methyl (Z)-3-phenylsulfanylhept-2-enoate

methyl (Z)-3-phenylsulfanylhept-2-enoate (PubChem CID 11265208) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl (Z)-3-phenylsulfanylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenylsulfanylhept-2-enoate
PubChem CID11265208
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl (Z)-3-phenylsulfanylhept-2-enoate
SMILESCCCC/C(=C/C(=O)OC)Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-4-8-13(11-14(15)16-2)17-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3/b13-11-
InChIKeyUYKKYRNFZWFYSZ-QBFSEMIESA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
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
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54694326

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenylsulfanylhept-2-enoate?
The IUPAC name of methyl (Z)-3-phenylsulfanylhept-2-enoate (CID 11265208) is methyl (Z)-3-phenylsulfanylhept-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenylsulfanylhept-2-enoate?
The canonical SMILES for methyl (Z)-3-phenylsulfanylhept-2-enoate is CCCC/C(=C/C(=O)OC)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-phenylsulfanylhept-2-enoate?
The InChIKey is UYKKYRNFZWFYSZ-QBFSEMIESA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-4-8-13(11-14(15)16-2)17-12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3/b13-11-.
What are the key properties of methyl (Z)-3-phenylsulfanylhept-2-enoate?
methyl (Z)-3-phenylsulfanylhept-2-enoate has a molecular weight of 250.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenylsulfanylhept-2-enoate is sourced from PubChem (CID 11265208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).