(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol

C17H28OS2 — CID 10380831

IUPAC(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol
SMILESCCCCC/C=C\CC1(/C=C/C=C/CO)SCCCS1
InChIInChI=1S/C17H28OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-10,13,18H,2-5,11-12,14-16H2,1H3/b8-6-,10-7+,13-9+
InChIKeyHEERVKRFIRCJEU-BZCOAOFGSA-N
MW312.54 g/mol
LogP5.18
Rot. Bonds9

About (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol

(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol (PubChem CID 10380831) has the molecular formula C17H28OS2 and a molecular weight of 312.54 g/mol. Its IUPAC name is (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol
PubChem CID10380831
Molecular FormulaC17H28OS2
Molecular Weight312.54 g/mol
Exact Mass312.16
IUPAC Name(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol
SMILESCCCCC/C=C\CC1(/C=C/C=C/CO)SCCCS1
InChIInChI=1S/C17H28OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-10,13,18H,2-5,11-12,14-16H2,1H3/b8-6-,10-7+,13-9+
InChIKeyHEERVKRFIRCJEU-BZCOAOFGSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
CID 135048320
(2E,6E,10E)-3,7,11-trimethyl-12-[2-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 118040264
3,7,11-Trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 123991450
2-[12-(Cyclohexa-1,5-dien-1-yl-ethyl-methyl-lambda4-sulfanyl)dodecylsulfanyl]ethanol
CID 162744514
(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
CID 10805245
(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
CID 11031762
(E)-4-(1,3-dithian-2-yl)-4-methylpent-2-en-1-ol
CID 15734290
(E)-3-methyl-4-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]but-2-en-1-ol
CID 45258489
(Z,4R)-4-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 53305525

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol?
The IUPAC name of (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol (CID 10380831) is (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol.
What is the SMILES notation for (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol?
The canonical SMILES for (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol is CCCCC/C=C\CC1(/C=C/C=C/CO)SCCCS1.
What is the InChIKey of (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol?
The InChIKey is HEERVKRFIRCJEU-BZCOAOFGSA-N. The full InChI is InChI=1S/C17H28OS2/c1-2-3-4-5-6-8-12-17(13-9-7-10-14-18)19-15-11-16-20-17/h6-10,13,18H,2-5,11-12,14-16H2,1H3/b8-6-,10-7+,13-9+.
What are the key properties of (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol?
(2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol has a molecular weight of 312.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]penta-2,4-dien-1-ol is sourced from PubChem (CID 10380831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).