2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol

C14H24O2S — CID 88890747

IUPAC2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
SMILESC=C/C=C(CCCOC)/C(=C/CC)SCCO
InChIInChI=1S/C14H24O2S/c1-4-7-13(9-6-11-16-3)14(8-5-2)17-12-10-15/h4,7-8,15H,1,5-6,9-12H2,2-3H3/b13-7+,14-8-
InChIKeyFHBBRCXQXVRRIS-GUZOQHLSSA-N
MW256.41 g/mol
LogP3.54
Rot. Bonds10

About 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol

2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol (PubChem CID 88890747) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
PubChem CID88890747
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
SMILESC=C/C=C(CCCOC)/C(=C/CC)SCCO
InChIInChI=1S/C14H24O2S/c1-4-7-13(9-6-11-16-3)14(8-5-2)17-12-10-15/h4,7-8,15H,1,5-6,9-12H2,2-3H3/b13-7+,14-8-
InChIKeyFHBBRCXQXVRRIS-GUZOQHLSSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,4Z)-4-(3-methoxypropyl)hepta-2,4,6-trien-1-amine
CID 143714331
S-(2-hydroxyethyl) 2-(2-methoxyethoxy)ethanethioate
CID 176806136
2-methoxyethanol;nonakis(prop-1-ene)
CID 173188725
2-methoxyethanol;tris(prop-1-ene)
CID 172995123
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
(3E,5E)-5-fluoro-4-(iodomethyl)octa-1,3,5-triene
CID 89277359
2-methoxyethanol;prop-2-enoic acid;titanium
CID 22899396
ethoxyethane;2-methoxyethanol;bis(prop-1-ene)
CID 173293108
6-methoxyhex-1-en-3-ol
CID 105108568
ethane-1,2-diol;ethene;2-methoxyethanol;tetrakis(prop-1-ene)
CID 173186876
bis(ethane-1,2-diol);1-methoxyheptane
CID 91824258
3-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxypropan-1-ol
CID 142164581

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol?
The IUPAC name of 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol (CID 88890747) is 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol.
What is the SMILES notation for 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol?
The canonical SMILES for 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol is C=C/C=C(CCCOC)/C(=C/CC)SCCO.
What is the InChIKey of 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol?
The InChIKey is FHBBRCXQXVRRIS-GUZOQHLSSA-N. The full InChI is InChI=1S/C14H24O2S/c1-4-7-13(9-6-11-16-3)14(8-5-2)17-12-10-15/h4,7-8,15H,1,5-6,9-12H2,2-3H3/b13-7+,14-8-.
What are the key properties of 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol?
2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol has a molecular weight of 256.41 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol is sourced from PubChem (CID 88890747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).