(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

C16H22O2S2 — CID 11404129

IUPAC(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)CC
InChIInChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3/b12-11+,16-15+
InChIKeyWCKKPZCMXLSJRI-YBAIQQBHSA-N
MW310.48 g/mol
LogP4.67
Rot. Bonds8

About (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol

(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (PubChem CID 11404129) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
PubChem CID11404129
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol
SMILESCCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)CC
InChIInChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3/b12-11+,16-15+
InChIKeyWCKKPZCMXLSJRI-YBAIQQBHSA-N
XLogP4.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
3-(Phenylthio)-2-butanol
CID 80075464
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(s)-3-Phenylthio-2-propanol
CID 10855897
1,1-Bis(phenylsulfanyl)butan-2-ol
CID 12236118
Phenyl 3-hydroxybutanedithioate
CID 15083823
(2S,3S)-3-phenylsulfanylbutan-2-ol
CID 15505655
2-Butanol, 1-(phenylthio)-, (R)-
CID 22216311

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol (CID 11404129) is (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is CCO/C=C/C(SC)=C(\Sc1ccccc1)C(O)CC.
What is the InChIKey of (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
The InChIKey is WCKKPZCMXLSJRI-YBAIQQBHSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-4-14(17)16(15(19-3)11-12-18-5-2)20-13-9-7-6-8-10-13/h6-12,14,17H,4-5H2,1-3H3/b12-11+,16-15+.
What are the key properties of (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol?
(4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol has a molecular weight of 310.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-ethoxy-5-methylsulfanyl-4-phenylsulfanylhepta-4,6-dien-3-ol is sourced from PubChem (CID 11404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).