1-sulfinylbutane

C4H8OS — CID 13107257

IUPAC1-sulfinylbutane
SMILESCCCC=S=O
InChIInChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3
InChIKeyBQXJLKVZTDDERJ-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.80
Rot. Bonds2

About 1-sulfinylbutane

1-sulfinylbutane (PubChem CID 13107257) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-sulfinylbutane.

Molecular Properties

Compound Name1-sulfinylbutane
PubChem CID13107257
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-sulfinylbutane
SMILESCCCC=S=O
InChIInChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3
InChIKeyBQXJLKVZTDDERJ-UHFFFAOYSA-N
XLogP0.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfinylbutane?
The IUPAC name of 1-sulfinylbutane (CID 13107257) is 1-sulfinylbutane.
What is the SMILES notation for 1-sulfinylbutane?
The canonical SMILES for 1-sulfinylbutane is CCCC=S=O.
What is the InChIKey of 1-sulfinylbutane?
The InChIKey is BQXJLKVZTDDERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3.
What are the key properties of 1-sulfinylbutane?
1-sulfinylbutane has a molecular weight of 104.17 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfinylbutane is sourced from PubChem (CID 13107257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).