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

C11H12O2S — CID 13109454

IUPACmethyl (Z)-3-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/C)Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
InChIKeyLNWWTJYGGYLSAP-HJWRWDBZSA-N
MW208.28 g/mol
LogP2.86
Rot. Bonds3

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

methyl (Z)-3-phenylsulfanylbut-2-enoate (PubChem CID 13109454) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl (Z)-3-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenylsulfanylbut-2-enoate
PubChem CID13109454
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl (Z)-3-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C=C(/C)Sc1ccccc1
InChIInChI=1S/C11H12O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
InChIKeyLNWWTJYGGYLSAP-HJWRWDBZSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-3-phenylsulfanylbut-2-enoate (CID 13109454) is methyl (Z)-3-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-phenylsulfanylbut-2-enoate is COC(=O)/C=C(/C)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-phenylsulfanylbut-2-enoate?
The InChIKey is LNWWTJYGGYLSAP-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H12O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-.
What are the key properties of methyl (Z)-3-phenylsulfanylbut-2-enoate?
methyl (Z)-3-phenylsulfanylbut-2-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 13109454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).