4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol

C18H24OS — CID 70410068

IUPAC4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol
SMILESOc1ccc(S/C2=C/C=C/CCCCCCCC2)cc1
InChIInChI=1S/C18H24OS/c19-16-12-14-18(15-13-16)20-17-10-8-6-4-2-1-3-5-7-9-11-17/h6,8,10,12-15,19H,1-5,7,9,11H2/b8-6+,17-10+
InChIKeyZZOGZACFQKWYBO-FVKMJGKXSA-N
MW288.46 g/mol
LogP6.06
Rot. Bonds2

About 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol

4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol (PubChem CID 70410068) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol
PubChem CID70410068
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol
SMILESOc1ccc(S/C2=C/C=C/CCCCCCCC2)cc1
InChIInChI=1S/C18H24OS/c19-16-12-14-18(15-13-16)20-17-10-8-6-4-2-1-3-5-7-9-11-17/h6,8,10,12-15,19H,1-5,7,9,11H2/b8-6+,17-10+
InChIKeyZZOGZACFQKWYBO-FVKMJGKXSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol?
The IUPAC name of 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol (CID 70410068) is 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol.
What is the SMILES notation for 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol?
The canonical SMILES for 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol is Oc1ccc(S/C2=C/C=C/CCCCCCCC2)cc1.
What is the InChIKey of 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol?
The InChIKey is ZZOGZACFQKWYBO-FVKMJGKXSA-N. The full InChI is InChI=1S/C18H24OS/c19-16-12-14-18(15-13-16)20-17-10-8-6-4-2-1-3-5-7-9-11-17/h6,8,10,12-15,19H,1-5,7,9,11H2/b8-6+,17-10+.
What are the key properties of 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol?
4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol has a molecular weight of 288.46 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-cyclododeca-1,3-dien-1-yl]sulfanylphenol is sourced from PubChem (CID 70410068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).