(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol

C21H36OS2 — CID 71528520

IUPAC(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol
SMILESC/C=C/CCCCC/C=C/CC(O)C1(CC/C=C/C)SCCCS1
InChIInChI=1S/C21H36OS2/c1-3-5-7-8-9-10-11-12-13-16-20(22)21(17-14-6-4-2)23-18-15-19-24-21/h3-6,12-13,20,22H,7-11,14-19H2,1-2H3/b5-3+,6-4+,13-12+
InChIKeyHQCYBMNOPBBMKF-SAOIERAASA-N
MW368.65 g/mol
LogP6.74
Rot. Bonds12

About (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol

(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol (PubChem CID 71528520) has the molecular formula C21H36OS2 and a molecular weight of 368.65 g/mol. Its IUPAC name is (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol.

Molecular Properties

Compound Name(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol
PubChem CID71528520
Molecular FormulaC21H36OS2
Molecular Weight368.65 g/mol
Exact Mass368.22
IUPAC Name(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol
SMILESC/C=C/CCCCC/C=C/CC(O)C1(CC/C=C/C)SCCCS1
InChIInChI=1S/C21H36OS2/c1-3-5-7-8-9-10-11-12-13-16-20(22)21(17-14-6-4-2)23-18-15-19-24-21/h3-6,12-13,20,22H,7-11,14-19H2,1-2H3/b5-3+,6-4+,13-12+
InChIKeyHQCYBMNOPBBMKF-SAOIERAASA-N
XLogP6.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 56.74
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'}

Analyze (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol with MolForge

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Related Compounds

(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol
CID 89340575
(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol
CID 11053908
3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
CID 11133750
(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol
CID 11365068

Frequently Asked Questions

What is the IUPAC name of (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol?
The IUPAC name of (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol (CID 71528520) is (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol.
What is the SMILES notation for (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol?
The canonical SMILES for (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol is C/C=C/CCCCC/C=C/CC(O)C1(CC/C=C/C)SCCCS1.
What is the InChIKey of (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol?
The InChIKey is HQCYBMNOPBBMKF-SAOIERAASA-N. The full InChI is InChI=1S/C21H36OS2/c1-3-5-7-8-9-10-11-12-13-16-20(22)21(17-14-6-4-2)23-18-15-19-24-21/h3-6,12-13,20,22H,7-11,14-19H2,1-2H3/b5-3+,6-4+,13-12+.
What are the key properties of (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol?
(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol has a molecular weight of 368.65 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol is sourced from PubChem (CID 71528520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).