2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide

C9H14O4S2 — CID 135045396

IUPAC2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide
SMILESC=C=CCCCC1S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H14O4S2/c1-2-3-4-5-6-9-14(10,11)7-8-15(9,12)13/h3,9H,1,4-8H2
InChIKeyRMWHUGVVYHHRRQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.67
Rot. Bonds4

About 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide

2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide (PubChem CID 135045396) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide
PubChem CID135045396
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Name2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide
SMILESC=C=CCCCC1S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H14O4S2/c1-2-3-4-5-6-9-14(10,11)7-8-15(9,12)13/h3,9H,1,4-8H2
InChIKeyRMWHUGVVYHHRRQ-UHFFFAOYSA-N
XLogP0.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The IUPAC name of 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide (CID 135045396) is 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide is C=C=CCCCC1S(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide?
The InChIKey is RMWHUGVVYHHRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-2-3-4-5-6-9-14(10,11)7-8-15(9,12)13/h3,9H,1,4-8H2.
What are the key properties of 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide?
2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide has a molecular weight of 250.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-4,5-dienyl-1,3-dithiolane 1,1,3,3-tetraoxide is sourced from PubChem (CID 135045396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).