2-(disulfanyl)but-3-en-1-ol

C4H8OS2 — CID 89225725

IUPAC2-(disulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SS
InChIInChI=1S/C4H8OS2/c1-2-4(3-5)7-6/h2,4-6H,1,3H2
InChIKeyMXDWRVRGEGKAGW-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.11
Rot. Bonds3

About 2-(disulfanyl)but-3-en-1-ol

2-(disulfanyl)but-3-en-1-ol (PubChem CID 89225725) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2-(disulfanyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-(disulfanyl)but-3-en-1-ol
PubChem CID89225725
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name2-(disulfanyl)but-3-en-1-ol
SMILESC=CC(CO)SS
InChIInChI=1S/C4H8OS2/c1-2-4(3-5)7-6/h2,4-6H,1,3H2
InChIKeyMXDWRVRGEGKAGW-UHFFFAOYSA-N
XLogP1.11
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)but-3-en-1-ol?
The IUPAC name of 2-(disulfanyl)but-3-en-1-ol (CID 89225725) is 2-(disulfanyl)but-3-en-1-ol.
What is the SMILES notation for 2-(disulfanyl)but-3-en-1-ol?
The canonical SMILES for 2-(disulfanyl)but-3-en-1-ol is C=CC(CO)SS.
What is the InChIKey of 2-(disulfanyl)but-3-en-1-ol?
The InChIKey is MXDWRVRGEGKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-2-4(3-5)7-6/h2,4-6H,1,3H2.
What are the key properties of 2-(disulfanyl)but-3-en-1-ol?
2-(disulfanyl)but-3-en-1-ol has a molecular weight of 136.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)but-3-en-1-ol is sourced from PubChem (CID 89225725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).