methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate

C13H14O2S — CID 12950004

IUPACmethyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate
SMILESC=CC/C(=C/Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3/b11-10-
InChIKeyXCCBYTBETDGNLB-KHPPLWFESA-N
MW234.32 g/mol
LogP3.41
Rot. Bonds5

About methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate

methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate (PubChem CID 12950004) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate
PubChem CID12950004
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Namemethyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate
SMILESC=CC/C(=C/Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3/b11-10-
InChIKeyXCCBYTBETDGNLB-KHPPLWFESA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate?
The IUPAC name of methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate (CID 12950004) is methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate.
What is the SMILES notation for methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate?
The canonical SMILES for methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate is C=CC/C(=C/Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate?
The InChIKey is XCCBYTBETDGNLB-KHPPLWFESA-N. The full InChI is InChI=1S/C13H14O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h3-6,8-10H,1,7H2,2H3/b11-10-.
What are the key properties of methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate?
methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate has a molecular weight of 234.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(phenylsulfanylmethylidene)pent-4-enoate is sourced from PubChem (CID 12950004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).