1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene

C16H17F3OS2 — CID 144776844

IUPAC1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene
SMILESC=C(S/C=C(\C)C(=C)OCC)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3OS2/c1-5-20-12(3)11(2)10-21-13(4)22-15-8-6-7-14(9-15)16(17,18)19/h6-10H,3-5H2,1-2H3/b11-10+
InChIKeyYVHHNMJOHIOPPG-ZHACJKMWSA-N
MW346.44 g/mol
LogP6.46
Rot. Bonds7

About 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene

1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene (PubChem CID 144776844) has the molecular formula C16H17F3OS2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene
PubChem CID144776844
Molecular FormulaC16H17F3OS2
Molecular Weight346.44 g/mol
Exact Mass346.07
IUPAC Name1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene
SMILESC=C(S/C=C(\C)C(=C)OCC)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3OS2/c1-5-20-12(3)11(2)10-21-13(4)22-15-8-6-7-14(9-15)16(17,18)19/h6-10H,3-5H2,1-2H3/b11-10+
InChIKeyYVHHNMJOHIOPPG-ZHACJKMWSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene (CID 144776844) is 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene is C=C(S/C=C(\C)C(=C)OCC)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene?
The InChIKey is YVHHNMJOHIOPPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H17F3OS2/c1-5-20-12(3)11(2)10-21-13(4)22-15-8-6-7-14(9-15)16(17,18)19/h6-10H,3-5H2,1-2H3/b11-10+.
What are the key properties of 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene?
1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene has a molecular weight of 346.44 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 144776844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).