4-(disulfanyl)but-1-yne

C4H6S2 — CID 87347871

IUPAC4-(disulfanyl)but-1-yne
SMILESC#CCCSS
InChIInChI=1S/C4H6S2/c1-2-3-4-6-5/h1,5H,3-4H2
InChIKeyGDSGZDKVSMNDFL-UHFFFAOYSA-N
MW118.23 g/mol
LogP1.59
Rot. Bonds2

About 4-(disulfanyl)but-1-yne

4-(disulfanyl)but-1-yne (PubChem CID 87347871) has the molecular formula C4H6S2 and a molecular weight of 118.23 g/mol. Its IUPAC name is 4-(disulfanyl)but-1-yne.

Molecular Properties

Compound Name4-(disulfanyl)but-1-yne
PubChem CID87347871
Molecular FormulaC4H6S2
Molecular Weight118.23 g/mol
Exact Mass117.99
IUPAC Name4-(disulfanyl)but-1-yne
SMILESC#CCCSS
InChIInChI=1S/C4H6S2/c1-2-3-4-6-5/h1,5H,3-4H2
InChIKeyGDSGZDKVSMNDFL-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(disulfanyl)but-1-yne?
The IUPAC name of 4-(disulfanyl)but-1-yne (CID 87347871) is 4-(disulfanyl)but-1-yne.
What is the SMILES notation for 4-(disulfanyl)but-1-yne?
The canonical SMILES for 4-(disulfanyl)but-1-yne is C#CCCSS.
What is the InChIKey of 4-(disulfanyl)but-1-yne?
The InChIKey is GDSGZDKVSMNDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S2/c1-2-3-4-6-5/h1,5H,3-4H2.
What are the key properties of 4-(disulfanyl)but-1-yne?
4-(disulfanyl)but-1-yne has a molecular weight of 118.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)but-1-yne is sourced from PubChem (CID 87347871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).