buta-1,3-diene;carbonotrithioic acid

C5H8S3 — CID 87988885

IUPACbuta-1,3-diene;carbonotrithioic acid
SMILESC=CC=C.S=C(S)S
InChIInChI=1S/C4H6.CH2S3/c1-3-4-2;2-1(3)4/h3-4H,1-2H2;(H2,2,3,4)
InChIKeyZJFFDOOJQDOZKU-UHFFFAOYSA-N
MW164.32 g/mol
LogP2.49
Rot. Bonds1

About buta-1,3-diene;carbonotrithioic acid

buta-1,3-diene;carbonotrithioic acid (PubChem CID 87988885) has the molecular formula C5H8S3 and a molecular weight of 164.32 g/mol. Its IUPAC name is buta-1,3-diene;carbonotrithioic acid.

Molecular Properties

Compound Namebuta-1,3-diene;carbonotrithioic acid
PubChem CID87988885
Molecular FormulaC5H8S3
Molecular Weight164.32 g/mol
Exact Mass163.98
IUPAC Namebuta-1,3-diene;carbonotrithioic acid
SMILESC=CC=C.S=C(S)S
InChIInChI=1S/C4H6.CH2S3/c1-3-4-2;2-1(3)4/h3-4H,1-2H2;(H2,2,3,4)
InChIKeyZJFFDOOJQDOZKU-UHFFFAOYSA-N
XLogP2.49
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;carbonotrithioic acid?
The IUPAC name of buta-1,3-diene;carbonotrithioic acid (CID 87988885) is buta-1,3-diene;carbonotrithioic acid.
What is the SMILES notation for buta-1,3-diene;carbonotrithioic acid?
The canonical SMILES for buta-1,3-diene;carbonotrithioic acid is C=CC=C.S=C(S)S.
What is the InChIKey of buta-1,3-diene;carbonotrithioic acid?
The InChIKey is ZJFFDOOJQDOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.CH2S3/c1-3-4-2;2-1(3)4/h3-4H,1-2H2;(H2,2,3,4).
What are the key properties of buta-1,3-diene;carbonotrithioic acid?
buta-1,3-diene;carbonotrithioic acid has a molecular weight of 164.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;carbonotrithioic acid is sourced from PubChem (CID 87988885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).