2-[(E)-pent-1-enyl]-1,3-dithiane

C9H16S2 — CID 11041517

IUPAC2-[(E)-pent-1-enyl]-1,3-dithiane
SMILESCCC/C=C/C1SCCCS1
InChIInChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyXCALVAZITUJWBL-GQCTYLIASA-N
MW188.36 g/mol
LogP3.54
Rot. Bonds3

About 2-[(E)-pent-1-enyl]-1,3-dithiane

2-[(E)-pent-1-enyl]-1,3-dithiane (PubChem CID 11041517) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 2-[(E)-pent-1-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-pent-1-enyl]-1,3-dithiane
PubChem CID11041517
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name2-[(E)-pent-1-enyl]-1,3-dithiane
SMILESCCC/C=C/C1SCCCS1
InChIInChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyXCALVAZITUJWBL-GQCTYLIASA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dithiane, 2-(4-pentenyl)-
CID 4226111
2-(4-Methylpent-3-enyl)-1,3-dithiane
CID 15059664
(Z)-7-methylsulfanyl-hept-3-ene
CID 13527978
(E)-1-methylsulfanylhept-3-ene
CID 14024901
1-Propenylpropylsulphide
CID 53869957
2-[(Z)-oct-2-enyl]-1,3-dithiane
CID 11117877
2-[(E)-oct-1-enyl]-1,3-dithiane
CID 11128131
(E)-1,1-bis(ethylsulfanyl)hex-2-ene
CID 11735866
(4E,7E,10Z)-2-ethenyl-1-thiacyclotetradeca-4,7,10-triene
CID 12351809
4-[(E)-but-2-enyl]sulfanyl-4-methylsulfanylpent-1-ene
CID 12401991
4-[(E)-but-2-enyl]sulfanyl-4-methylsulfanylhex-1-ene
CID 12401994
2-Methyl-2-prop-2-enyl-1,3-dithiane
CID 12524549

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-pent-1-enyl]-1,3-dithiane?
The IUPAC name of 2-[(E)-pent-1-enyl]-1,3-dithiane (CID 11041517) is 2-[(E)-pent-1-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-pent-1-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-pent-1-enyl]-1,3-dithiane is CCC/C=C/C1SCCCS1.
What is the InChIKey of 2-[(E)-pent-1-enyl]-1,3-dithiane?
The InChIKey is XCALVAZITUJWBL-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+.
What are the key properties of 2-[(E)-pent-1-enyl]-1,3-dithiane?
2-[(E)-pent-1-enyl]-1,3-dithiane has a molecular weight of 188.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-pent-1-enyl]-1,3-dithiane is sourced from PubChem (CID 11041517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).