hexa-2,4-dienoic acid;sulfane

C6H10O2S — CID 173071228

IUPAChexa-2,4-dienoic acid;sulfane
SMILESCC=CC=CC(=O)O.S
InChIInChI=1S/C6H8O2.H2S/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);1H2
InChIKeyRFNBRUUCUJHZDN-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.32
Rot. Bonds2

About hexa-2,4-dienoic acid;sulfane

hexa-2,4-dienoic acid;sulfane (PubChem CID 173071228) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is hexa-2,4-dienoic acid;sulfane.

Molecular Properties

Compound Namehexa-2,4-dienoic acid;sulfane
PubChem CID173071228
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Namehexa-2,4-dienoic acid;sulfane
SMILESCC=CC=CC(=O)O.S
InChIInChI=1S/C6H8O2.H2S/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);1H2
InChIKeyRFNBRUUCUJHZDN-UHFFFAOYSA-N
XLogP1.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138
benzene;hexa-2,4-dienoic acid
CID 173310837
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienoic acid;sulfane?
The IUPAC name of hexa-2,4-dienoic acid;sulfane (CID 173071228) is hexa-2,4-dienoic acid;sulfane.
What is the SMILES notation for hexa-2,4-dienoic acid;sulfane?
The canonical SMILES for hexa-2,4-dienoic acid;sulfane is CC=CC=CC(=O)O.S.
What is the InChIKey of hexa-2,4-dienoic acid;sulfane?
The InChIKey is RFNBRUUCUJHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.H2S/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);1H2.
What are the key properties of hexa-2,4-dienoic acid;sulfane?
hexa-2,4-dienoic acid;sulfane has a molecular weight of 146.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienoic acid;sulfane is sourced from PubChem (CID 173071228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).