3-hydroxysulfanylbut-1-ene

C4H8OS — CID 134928907

IUPAC3-hydroxysulfanylbut-1-ene
SMILESC=CC(C)SO
InChIInChI=1S/C4H8OS/c1-3-4(2)6-5/h3-5H,1H2,2H3
InChIKeyUPUIGRDKEXHNQT-UHFFFAOYSA-N
MW104.17 g/mol
LogP1.77
Rot. Bonds2

About 3-hydroxysulfanylbut-1-ene

3-hydroxysulfanylbut-1-ene (PubChem CID 134928907) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 3-hydroxysulfanylbut-1-ene.

Molecular Properties

Compound Name3-hydroxysulfanylbut-1-ene
PubChem CID134928907
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name3-hydroxysulfanylbut-1-ene
SMILESC=CC(C)SO
InChIInChI=1S/C4H8OS/c1-3-4(2)6-5/h3-5H,1H2,2H3
InChIKeyUPUIGRDKEXHNQT-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-butenesulfenate
CID 87828817
[(E)-but-2-enyl]-hydroxy-sulfanylidene-lambda4-sulfane
CID 88354352
Hydroxy-prop-1-enyl-prop-1-enylsulfanylsulfanium
CID 25200944
But-3-en-2-yl-hydroxy-sulfanylidene-lambda4-sulfane
CID 22447203
1-Methylsulfinylbut-1-ene
CID 54208852
(E)-1-methylsulfinylbut-1-ene
CID 90797489
But-1-ene-1-sulfonic acid
CID 54426367
(E)-but-1-ene-1-sulfonic acid
CID 13761983
But-3-ene-2-sulfinic acid
CID 21202960
But-3-enyl-hydroxy-sulfanylidene-lambda4-sulfane
CID 22447205
Hexa-1,5-dien-3-yl-hydroxy-sulfanylidene-lambda4-sulfane
CID 54507339
1,1-dihydroxy-4H-thiopyran
CID 54547183

Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanylbut-1-ene?
The IUPAC name of 3-hydroxysulfanylbut-1-ene (CID 134928907) is 3-hydroxysulfanylbut-1-ene.
What is the SMILES notation for 3-hydroxysulfanylbut-1-ene?
The canonical SMILES for 3-hydroxysulfanylbut-1-ene is C=CC(C)SO.
What is the InChIKey of 3-hydroxysulfanylbut-1-ene?
The InChIKey is UPUIGRDKEXHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-3-4(2)6-5/h3-5H,1H2,2H3.
What are the key properties of 3-hydroxysulfanylbut-1-ene?
3-hydroxysulfanylbut-1-ene has a molecular weight of 104.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanylbut-1-ene is sourced from PubChem (CID 134928907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).