methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate

C13H16O2S — CID 67544642

IUPACmethyl (2E)-2-(phenylsulfanylmethylidene)pentanoate
SMILESCCC/C(=C\Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-10H,3,7H2,1-2H3/b11-10+
InChIKeyMFPKLVXHPVODSP-ZHACJKMWSA-N
MW236.34 g/mol
LogP3.64
Rot. Bonds5

About methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate

methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate (PubChem CID 67544642) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(phenylsulfanylmethylidene)pentanoate
PubChem CID67544642
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl (2E)-2-(phenylsulfanylmethylidene)pentanoate
SMILESCCC/C(=C\Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-10H,3,7H2,1-2H3/b11-10+
InChIKeyMFPKLVXHPVODSP-ZHACJKMWSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.64
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 (2E)-2-(phenylsulfanylmethylidene)pentanoate?
The IUPAC name of methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate (CID 67544642) is methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate.
What is the SMILES notation for methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate?
The canonical SMILES for methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate is CCC/C(=C\Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate?
The InChIKey is MFPKLVXHPVODSP-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-7-11(13(14)15-2)10-16-12-8-5-4-6-9-12/h4-6,8-10H,3,7H2,1-2H3/b11-10+.
What are the key properties of methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate?
methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate has a molecular weight of 236.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate is sourced from PubChem (CID 67544642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).