2-but-3-en-2-ylsulfanylethanol

C6H12OS — CID 62382879

IUPAC2-but-3-en-2-ylsulfanylethanol
SMILESC=CC(C)SCCO
InChIInChI=1S/C6H12OS/c1-3-6(2)8-5-4-7/h3,6-7H,1,4-5H2,2H3
InChIKeyQTBHUNYOWMQISU-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.29
Rot. Bonds4

About 2-but-3-en-2-ylsulfanylethanol

2-but-3-en-2-ylsulfanylethanol (PubChem CID 62382879) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanylethanol.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanylethanol
PubChem CID62382879
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-but-3-en-2-ylsulfanylethanol
SMILESC=CC(C)SCCO
InChIInChI=1S/C6H12OS/c1-3-6(2)8-5-4-7/h3,6-7H,1,4-5H2,2H3
InChIKeyQTBHUNYOWMQISU-UHFFFAOYSA-N
XLogP1.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.29
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 2-but-3-en-2-ylsulfanylethanol?
The IUPAC name of 2-but-3-en-2-ylsulfanylethanol (CID 62382879) is 2-but-3-en-2-ylsulfanylethanol.
What is the SMILES notation for 2-but-3-en-2-ylsulfanylethanol?
The canonical SMILES for 2-but-3-en-2-ylsulfanylethanol is C=CC(C)SCCO.
What is the InChIKey of 2-but-3-en-2-ylsulfanylethanol?
The InChIKey is QTBHUNYOWMQISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-6(2)8-5-4-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 2-but-3-en-2-ylsulfanylethanol?
2-but-3-en-2-ylsulfanylethanol has a molecular weight of 132.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfanylethanol is sourced from PubChem (CID 62382879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).