4-methylsulfanylbut-2-yn-1-ol

C5H8OS — CID 54068861

IUPAC4-methylsulfanylbut-2-yn-1-ol
SMILESCSCC#CCO
InChIInChI=1S/C5H8OS/c1-7-5-3-2-4-6/h6H,4-5H2,1H3
InChIKeySWWBSFRJIIZYED-UHFFFAOYSA-N
MW116.19 g/mol
LogP0.35
Rot. Bonds1

About 4-methylsulfanylbut-2-yn-1-ol

4-methylsulfanylbut-2-yn-1-ol (PubChem CID 54068861) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 4-methylsulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-methylsulfanylbut-2-yn-1-ol
PubChem CID54068861
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name4-methylsulfanylbut-2-yn-1-ol
SMILESCSCC#CCO
InChIInChI=1S/C5H8OS/c1-7-5-3-2-4-6/h6H,4-5H2,1H3
InChIKeySWWBSFRJIIZYED-UHFFFAOYSA-N
XLogP0.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbut-2-yn-1-ol?
The IUPAC name of 4-methylsulfanylbut-2-yn-1-ol (CID 54068861) is 4-methylsulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-methylsulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-methylsulfanylbut-2-yn-1-ol is CSCC#CCO.
What is the InChIKey of 4-methylsulfanylbut-2-yn-1-ol?
The InChIKey is SWWBSFRJIIZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-7-5-3-2-4-6/h6H,4-5H2,1H3.
What are the key properties of 4-methylsulfanylbut-2-yn-1-ol?
4-methylsulfanylbut-2-yn-1-ol has a molecular weight of 116.19 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbut-2-yn-1-ol is sourced from PubChem (CID 54068861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).