2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane

C16H26S2 — CID 10588997

IUPAC2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane
SMILESC/C=C/C(=C=C(C)CCCCC)C1SCCCS1
InChIInChI=1S/C16H26S2/c1-4-6-7-10-14(3)13-15(9-5-2)16-17-11-8-12-18-16/h5,9,16H,4,6-8,10-12H2,1-3H3/b9-5+
InChIKeyRVHBNPIUGOBTLA-WEVVVXLNSA-N
MW282.52 g/mol
LogP5.81
Rot. Bonds6

About 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane

2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane (PubChem CID 10588997) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane
PubChem CID10588997
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane
SMILESC/C=C/C(=C=C(C)CCCCC)C1SCCCS1
InChIInChI=1S/C16H26S2/c1-4-6-7-10-14(3)13-15(9-5-2)16-17-11-8-12-18-16/h5,9,16H,4,6-8,10-12H2,1-3H3/b9-5+
InChIKeyRVHBNPIUGOBTLA-WEVVVXLNSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1Z)-12-methylidene-1-(3-methylsulfanylpropylsulfanyl)cyclododecene
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tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
CID 11006072
2-[(Z)-oct-2-enyl]-1,3-dithiane
CID 11117877
2-[(E)-oct-1-enyl]-1,3-dithiane
CID 11128131
2-[(1Z)-1-octenyl]-1,3-dithiane
CID 14322876
2-Methyl-2-(4-methylpent-3-enyl)-1,3-dithiane
CID 21772660
6-But-3-enyl-7-methyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 53254729
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dithiane
CID 92036263
2-(Cyclohexen-1-ylmethyl)-2-methyl-1,3-dithiane
CID 121013456
8-Methyl-1,5-dithiaspiro[5.5]undec-7-ene
CID 132452145

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane?
The IUPAC name of 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane (CID 10588997) is 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane?
The canonical SMILES for 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane is C/C=C/C(=C=C(C)CCCCC)C1SCCCS1.
What is the InChIKey of 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane?
The InChIKey is RVHBNPIUGOBTLA-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H26S2/c1-4-6-7-10-14(3)13-15(9-5-2)16-17-11-8-12-18-16/h5,9,16H,4,6-8,10-12H2,1-3H3/b9-5+.
What are the key properties of 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane?
2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane has a molecular weight of 282.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-methylundeca-2,4,5-trien-4-yl]-1,3-dithiane is sourced from PubChem (CID 10588997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).