(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol

C18H28O2S — CID 14934687

IUPAC(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol
SMILESCCCCCC(O)CC(/C=C/OCC)Sc1ccccc1
InChIInChI=1S/C18H28O2S/c1-3-5-7-10-16(19)15-18(13-14-20-4-2)21-17-11-8-6-9-12-17/h6,8-9,11-14,16,18-19H,3-5,7,10,15H2,1-2H3/b14-13+
InChIKeySCDQFXOQORFVFC-BUHFOSPRSA-N
MW308.49 g/mol
LogP5.03
Rot. Bonds11

About (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol

(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol (PubChem CID 14934687) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol.

Molecular Properties

Compound Name(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol
PubChem CID14934687
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol
SMILESCCCCCC(O)CC(/C=C/OCC)Sc1ccccc1
InChIInChI=1S/C18H28O2S/c1-3-5-7-10-16(19)15-18(13-14-20-4-2)21-17-11-8-6-9-12-17/h6,8-9,11-14,16,18-19H,3-5,7,10,15H2,1-2H3/b14-13+
InChIKeySCDQFXOQORFVFC-BUHFOSPRSA-N
XLogP5.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol?
The IUPAC name of (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol (CID 14934687) is (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol.
What is the SMILES notation for (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol?
The canonical SMILES for (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol is CCCCCC(O)CC(/C=C/OCC)Sc1ccccc1.
What is the InChIKey of (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol?
The InChIKey is SCDQFXOQORFVFC-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H28O2S/c1-3-5-7-10-16(19)15-18(13-14-20-4-2)21-17-11-8-6-9-12-17/h6,8-9,11-14,16,18-19H,3-5,7,10,15H2,1-2H3/b14-13+.
What are the key properties of (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol?
(E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol has a molecular weight of 308.49 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-3-phenylsulfanyldec-1-en-5-ol is sourced from PubChem (CID 14934687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).