ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate

C17H22O2S — CID 126961897

IUPACethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OCC)c1ccccc1C
InChIInChI=1S/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3
InChIKeyRYYGJJBMRXSYDW-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate

ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate (PubChem CID 126961897) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate
PubChem CID126961897
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(CC=C)(C(=O)OCC)c1ccccc1C
InChIInChI=1S/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3
InChIKeyRYYGJJBMRXSYDW-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The IUPAC name of ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate (CID 126961897) is ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate is C=CCSC(CC=C)(C(=O)OCC)c1ccccc1C.
What is the InChIKey of ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
The InChIKey is RYYGJJBMRXSYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-5-12-17(20-13-6-2,16(18)19-7-3)15-11-9-8-10-14(15)4/h5-6,8-11H,1-2,7,12-13H2,3-4H3.
What are the key properties of ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate?
ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate has a molecular weight of 290.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-2-prop-2-enylsulfanylpent-4-enoate is sourced from PubChem (CID 126961897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).