O-butan-2-yl 3-butylsulfinylpropanethioate

C11H22O2S2 — CID 20544805

IUPACO-butan-2-yl 3-butylsulfinylpropanethioate
SMILESCCCCS(=O)CCC(=S)OC(C)CC
InChIInChI=1S/C11H22O2S2/c1-4-6-8-15(12)9-7-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeyUFGWTDXOHJCYGQ-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.07
Rot. Bonds8

About O-butan-2-yl 3-butylsulfinylpropanethioate

O-butan-2-yl 3-butylsulfinylpropanethioate (PubChem CID 20544805) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is O-butan-2-yl 3-butylsulfinylpropanethioate.

Molecular Properties

Compound NameO-butan-2-yl 3-butylsulfinylpropanethioate
PubChem CID20544805
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC NameO-butan-2-yl 3-butylsulfinylpropanethioate
SMILESCCCCS(=O)CCC(=S)OC(C)CC
InChIInChI=1S/C11H22O2S2/c1-4-6-8-15(12)9-7-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3
InChIKeyUFGWTDXOHJCYGQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-butan-2-yl 3-butylsulfinylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-butan-2-yl 3-butylsulfinylpropanethioate?
The IUPAC name of O-butan-2-yl 3-butylsulfinylpropanethioate (CID 20544805) is O-butan-2-yl 3-butylsulfinylpropanethioate.
What is the SMILES notation for O-butan-2-yl 3-butylsulfinylpropanethioate?
The canonical SMILES for O-butan-2-yl 3-butylsulfinylpropanethioate is CCCCS(=O)CCC(=S)OC(C)CC.
What is the InChIKey of O-butan-2-yl 3-butylsulfinylpropanethioate?
The InChIKey is UFGWTDXOHJCYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-4-6-8-15(12)9-7-11(14)13-10(3)5-2/h10H,4-9H2,1-3H3.
What are the key properties of O-butan-2-yl 3-butylsulfinylpropanethioate?
O-butan-2-yl 3-butylsulfinylpropanethioate has a molecular weight of 250.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butan-2-yl 3-butylsulfinylpropanethioate is sourced from PubChem (CID 20544805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).