2-(hydroxysulfanylmethyl)but-1-ene

C5H9OS+ — CID 135993208

IUPAC2-(hydroxysulfanylmethyl)but-1-ene
SMILESC=C(C[CH2+])CSO
InChIInChI=1S/C5H8OS/c1-3-5(2)4-7-6/h1-4H2/p+1
InChIKeySDLOOLDWODQOMG-UHFFFAOYSA-O
MW117.19 g/mol
LogP1.97
Rot. Bonds3

About 2-(hydroxysulfanylmethyl)but-1-ene

2-(hydroxysulfanylmethyl)but-1-ene (PubChem CID 135993208) has the molecular formula C5H9OS+ and a molecular weight of 117.19 g/mol. Its IUPAC name is 2-(hydroxysulfanylmethyl)but-1-ene.

Molecular Properties

Compound Name2-(hydroxysulfanylmethyl)but-1-ene
PubChem CID135993208
Molecular FormulaC5H9OS+
Molecular Weight117.19 g/mol
Exact Mass117.04
IUPAC Name2-(hydroxysulfanylmethyl)but-1-ene
SMILESC=C(C[CH2+])CSO
InChIInChI=1S/C5H8OS/c1-3-5(2)4-7-6/h1-4H2/p+1
InChIKeySDLOOLDWODQOMG-UHFFFAOYSA-O
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxysulfanylmethyl)but-1-ene?
The IUPAC name of 2-(hydroxysulfanylmethyl)but-1-ene (CID 135993208) is 2-(hydroxysulfanylmethyl)but-1-ene.
What is the SMILES notation for 2-(hydroxysulfanylmethyl)but-1-ene?
The canonical SMILES for 2-(hydroxysulfanylmethyl)but-1-ene is C=C(C[CH2+])CSO.
What is the InChIKey of 2-(hydroxysulfanylmethyl)but-1-ene?
The InChIKey is SDLOOLDWODQOMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8OS/c1-3-5(2)4-7-6/h1-4H2/p+1.
What are the key properties of 2-(hydroxysulfanylmethyl)but-1-ene?
2-(hydroxysulfanylmethyl)but-1-ene has a molecular weight of 117.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxysulfanylmethyl)but-1-ene is sourced from PubChem (CID 135993208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).