S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate

C28H34O2S — CID 144560631

IUPACS-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate
SMILESC=C/C=C\C(=C/C)c1cccc(-c2ccccc2)c1OCCSC(=O)C(C)C(C)(C)C
InChIInChI=1S/C28H34O2S/c1-7-9-14-22(8-2)24-17-13-18-25(23-15-11-10-12-16-23)26(24)30-19-20-31-27(29)21(3)28(4,5)6/h7-18,21H,1,19-20H2,2-6H3/b14-9-,22-8+
InChIKeyHQUNMRPJQZXCQE-XIHCONSMSA-N
MW434.65 g/mol
LogP7.82
Rot. Bonds9

About S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate

S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate (PubChem CID 144560631) has the molecular formula C28H34O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate
PubChem CID144560631
Molecular FormulaC28H34O2S
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC NameS-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate
SMILESC=C/C=C\C(=C/C)c1cccc(-c2ccccc2)c1OCCSC(=O)C(C)C(C)(C)C
InChIInChI=1S/C28H34O2S/c1-7-9-14-22(8-2)24-17-13-18-25(23-15-11-10-12-16-23)26(24)30-19-20-31-27(29)21(3)28(4,5)6/h7-18,21H,1,19-20H2,2-6H3/b14-9-,22-8+
InChIKeyHQUNMRPJQZXCQE-XIHCONSMSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2,6-diphenylphenyl) 2,3,3-trimethylbutanethioate
CID 144561383
[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-6-hydroxyphenyl] hypofluorite
CID 143981962
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-methylphenyl)dibenzothiophene
CID 144687861
4-(4-bromophenyl)-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]dibenzofuran
CID 121449415
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
CID 142175336
(2,6-diphenylphenyl) 2,2,3,3-tetramethylbutanoate
CID 59819121
(3Z,5E)-5-(2-phenylphenyl)hepta-3,5-dien-2-amine
CID 145274973
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-8-phenylnaphthalene
CID 174100337
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylaniline
CID 145370684
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
CID 143785797

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate?
The IUPAC name of S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate (CID 144560631) is S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate.
What is the SMILES notation for S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate?
The canonical SMILES for S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate is C=C/C=C\C(=C/C)c1cccc(-c2ccccc2)c1OCCSC(=O)C(C)C(C)(C)C.
What is the InChIKey of S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate?
The InChIKey is HQUNMRPJQZXCQE-XIHCONSMSA-N. The full InChI is InChI=1S/C28H34O2S/c1-7-9-14-22(8-2)24-17-13-18-25(23-15-11-10-12-16-23)26(24)30-19-20-31-27(29)21(3)28(4,5)6/h7-18,21H,1,19-20H2,2-6H3/b14-9-,22-8+.
What are the key properties of S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate?
S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate has a molecular weight of 434.65 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-phenylphenoxy]ethyl] 2,3,3-trimethylbutanethioate is sourced from PubChem (CID 144560631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).