3-sulfanylbut-3-en-1-ol

C4H8OS — CID 22769870

IUPAC3-sulfanylbut-3-en-1-ol
SMILESC=C(S)CCO
InChIInChI=1S/C4H8OS/c1-4(6)2-3-5/h5-6H,1-3H2
InChIKeyMRWSPNIBGLBMBS-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.81
Rot. Bonds2

About 3-sulfanylbut-3-en-1-ol

3-sulfanylbut-3-en-1-ol (PubChem CID 22769870) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 3-sulfanylbut-3-en-1-ol.

Molecular Properties

Compound Name3-sulfanylbut-3-en-1-ol
PubChem CID22769870
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name3-sulfanylbut-3-en-1-ol
SMILESC=C(S)CCO
InChIInChI=1S/C4H8OS/c1-4(6)2-3-5/h5-6H,1-3H2
InChIKeyMRWSPNIBGLBMBS-UHFFFAOYSA-N
XLogP0.81
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbut-3-en-1-ol?
The IUPAC name of 3-sulfanylbut-3-en-1-ol (CID 22769870) is 3-sulfanylbut-3-en-1-ol.
What is the SMILES notation for 3-sulfanylbut-3-en-1-ol?
The canonical SMILES for 3-sulfanylbut-3-en-1-ol is C=C(S)CCO.
What is the InChIKey of 3-sulfanylbut-3-en-1-ol?
The InChIKey is MRWSPNIBGLBMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(6)2-3-5/h5-6H,1-3H2.
What are the key properties of 3-sulfanylbut-3-en-1-ol?
3-sulfanylbut-3-en-1-ol has a molecular weight of 104.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbut-3-en-1-ol is sourced from PubChem (CID 22769870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).