1-sulfanylbut-2-en-1-ol

C4H8OS — CID 57296839

IUPAC1-sulfanylbut-2-en-1-ol
SMILESCC=CC(O)S
InChIInChI=1S/C4H8OS/c1-2-3-4(5)6/h2-6H,1H3
InChIKeyHRZXIBCPIHUPQN-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.81
Rot. Bonds1

About 1-sulfanylbut-2-en-1-ol

1-sulfanylbut-2-en-1-ol (PubChem CID 57296839) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-sulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name1-sulfanylbut-2-en-1-ol
PubChem CID57296839
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-sulfanylbut-2-en-1-ol
SMILESCC=CC(O)S
InChIInChI=1S/C4H8OS/c1-2-3-4(5)6/h2-6H,1H3
InChIKeyHRZXIBCPIHUPQN-UHFFFAOYSA-N
XLogP0.81
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methylsulfanylprop-2-en-1-ol
CID 13023534
(Z)-3-methylsulfanylprop-2-en-1-ol
CID 13023535
2-Penten-4-yn-1-ol, 5-(methylthio)-, (E)-
CID 5364233
(Z)-3-ethylsulfanylprop-2-en-1-ol
CID 13331392
(E)-4-sulfanylbut-2-en-1-ol
CID 20330528
(E)-1-methylsulfanylbut-2-en-1-ol
CID 21014885
4-Methylsulfanylbut-2-en-1-ol
CID 54225570
4-Sulfanylbut-2-en-1-ol
CID 54466476
2-Propen-1-ol, 3-(methylthio)-, (E)-
CID 71331946
4-(Ethylsulfanyl)but-2-en-1-ol
CID 88591349
Buta-1,3-diene;1-sulfanylethanol
CID 88653746
1-Methylsulfanylprop-2-en-1-ol
CID 88699372

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylbut-2-en-1-ol?
The IUPAC name of 1-sulfanylbut-2-en-1-ol (CID 57296839) is 1-sulfanylbut-2-en-1-ol.
What is the SMILES notation for 1-sulfanylbut-2-en-1-ol?
The canonical SMILES for 1-sulfanylbut-2-en-1-ol is CC=CC(O)S.
What is the InChIKey of 1-sulfanylbut-2-en-1-ol?
The InChIKey is HRZXIBCPIHUPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-6H,1H3.
What are the key properties of 1-sulfanylbut-2-en-1-ol?
1-sulfanylbut-2-en-1-ol has a molecular weight of 104.17 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylbut-2-en-1-ol is sourced from PubChem (CID 57296839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).