butanedithioate

C4H7S2- — CID 18361651

IUPACbutanedithioate
SMILESCCCC(=S)[S-]
InChIInChI=1S/C4H8S2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyBPOPGHPHBCLJOK-UHFFFAOYSA-M
MW119.23 g/mol
LogP1.66
Rot. Bonds2

About butanedithioate

butanedithioate (PubChem CID 18361651) has the molecular formula C4H7S2- and a molecular weight of 119.23 g/mol. Its IUPAC name is butanedithioate.

Molecular Properties

Compound Namebutanedithioate
PubChem CID18361651
Molecular FormulaC4H7S2-
Molecular Weight119.23 g/mol
Exact Mass119.00
IUPAC Namebutanedithioate
SMILESCCCC(=S)[S-]
InChIInChI=1S/C4H8S2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyBPOPGHPHBCLJOK-UHFFFAOYSA-M
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedithioate?
The IUPAC name of butanedithioate (CID 18361651) is butanedithioate.
What is the SMILES notation for butanedithioate?
The canonical SMILES for butanedithioate is CCCC(=S)[S-].
What is the InChIKey of butanedithioate?
The InChIKey is BPOPGHPHBCLJOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8S2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of butanedithioate?
butanedithioate has a molecular weight of 119.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedithioate is sourced from PubChem (CID 18361651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).