S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate

C17H24O3S — CID 11977205

IUPACS-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate
SMILESC=C(CCCC(=O)SCC)COCc1ccc(OC)cc1
InChIInChI=1S/C17H24O3S/c1-4-21-17(18)7-5-6-14(2)12-20-13-15-8-10-16(19-3)11-9-15/h8-11H,2,4-7,12-13H2,1,3H3
InChIKeyBMNFCYBWAPUDAC-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.22
Rot. Bonds10

About S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate

S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate (PubChem CID 11977205) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate.

Molecular Properties

Compound NameS-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate
PubChem CID11977205
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC NameS-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate
SMILESC=C(CCCC(=O)SCC)COCc1ccc(OC)cc1
InChIInChI=1S/C17H24O3S/c1-4-21-17(18)7-5-6-14(2)12-20-13-15-8-10-16(19-3)11-9-15/h8-11H,2,4-7,12-13H2,1,3H3
InChIKeyBMNFCYBWAPUDAC-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate?
The IUPAC name of S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate (CID 11977205) is S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate.
What is the SMILES notation for S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate?
The canonical SMILES for S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate is C=C(CCCC(=O)SCC)COCc1ccc(OC)cc1.
What is the InChIKey of S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate?
The InChIKey is BMNFCYBWAPUDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-4-21-17(18)7-5-6-14(2)12-20-13-15-8-10-16(19-3)11-9-15/h8-11H,2,4-7,12-13H2,1,3H3.
What are the key properties of S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate?
S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate has a molecular weight of 308.44 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-[(4-methoxyphenyl)methoxymethyl]hex-5-enethioate is sourced from PubChem (CID 11977205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).