1-(thiolan-2-yl)but-3-en-1-ol

C8H14OS — CID 80623029

IUPAC1-(thiolan-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CCCS1
InChIInChI=1S/C8H14OS/c1-2-4-7(9)8-5-3-6-10-8/h2,7-9H,1,3-6H2
InChIKeyRZRCDZISJJONFN-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.82
Rot. Bonds3

About 1-(thiolan-2-yl)but-3-en-1-ol

1-(thiolan-2-yl)but-3-en-1-ol (PubChem CID 80623029) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-(thiolan-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(thiolan-2-yl)but-3-en-1-ol
PubChem CID80623029
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-(thiolan-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1CCCS1
InChIInChI=1S/C8H14OS/c1-2-4-7(9)8-5-3-6-10-8/h2,7-9H,1,3-6H2
InChIKeyRZRCDZISJJONFN-UHFFFAOYSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(thiolan-2-yl)but-3-en-1-ol (CID 80623029) is 1-(thiolan-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(thiolan-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(thiolan-2-yl)but-3-en-1-ol is C=CCC(O)C1CCCS1.
What is the InChIKey of 1-(thiolan-2-yl)but-3-en-1-ol?
The InChIKey is RZRCDZISJJONFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-4-7(9)8-5-3-6-10-8/h2,7-9H,1,3-6H2.
What are the key properties of 1-(thiolan-2-yl)but-3-en-1-ol?
1-(thiolan-2-yl)but-3-en-1-ol has a molecular weight of 158.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-yl)but-3-en-1-ol is sourced from PubChem (CID 80623029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).