S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate

C17H28OS — CID 10378947

IUPACS-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate
SMILESCC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H28OS/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
InChIKeyHCAXFXKDAVLSIG-NCZFFCEISA-N
MW280.48 g/mol
LogP5.69
Rot. Bonds8

About S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate

S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate (PubChem CID 10378947) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate.

Molecular Properties

Compound NameS-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate
PubChem CID10378947
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC NameS-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate
SMILESCC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H28OS/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
InChIKeyHCAXFXKDAVLSIG-NCZFFCEISA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate?
The IUPAC name of S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate (CID 10378947) is S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate.
What is the SMILES notation for S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate?
The canonical SMILES for S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate is CC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate?
The InChIKey is HCAXFXKDAVLSIG-NCZFFCEISA-N. The full InChI is InChI=1S/C17H28OS/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+.
What are the key properties of S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate?
S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate has a molecular weight of 280.48 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] ethanethioate is sourced from PubChem (CID 10378947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).