(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene

C6H10O2S2 — CID 144756531

IUPAC(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene
SMILESC/C(=C\C=C(/C)OS)OS
InChIInChI=1S/C6H10O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H3/b5-3+,6-4+
InChIKeyOABNXHHVOBZIAY-GGWOSOGESA-N
MW178.28 g/mol
LogP2.52
Rot. Bonds3

About (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene

(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene (PubChem CID 144756531) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene
PubChem CID144756531
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene
SMILESC/C(=C\C=C(/C)OS)OS
InChIInChI=1S/C6H10O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H3/b5-3+,6-4+
InChIKeyOABNXHHVOBZIAY-GGWOSOGESA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5Dihydroxyhexa 2,4-diene
CID 146021273
(2E,4E)-hexa-2,4-diene-2,5-diol
CID 144756465
Hexa-2,4-diene-2,5-diolate
CID 160383823

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene?
The IUPAC name of (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene (CID 144756531) is (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene.
What is the SMILES notation for (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene?
The canonical SMILES for (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene is C/C(=C\C=C(/C)OS)OS.
What is the InChIKey of (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene?
The InChIKey is OABNXHHVOBZIAY-GGWOSOGESA-N. The full InChI is InChI=1S/C6H10O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene?
(2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene has a molecular weight of 178.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-bis(sulfanyloxy)hexa-2,4-diene is sourced from PubChem (CID 144756531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).