butane;O-propyl methylsulfanylmethanethioate

C9H20OS2 — CID 157322444

IUPACbutane;O-propyl methylsulfanylmethanethioate
SMILESCCCC.CCCOC(=S)SC
InChIInChI=1S/C5H10OS2.C4H10/c1-3-4-6-5(7)8-2;1-3-4-2/h3-4H2,1-2H3;3-4H2,1-2H3
InChIKeyBEICCSPNJDGMRX-UHFFFAOYSA-N
MW208.39 g/mol
LogP3.87
Rot. Bonds3

About butane;O-propyl methylsulfanylmethanethioate

butane;O-propyl methylsulfanylmethanethioate (PubChem CID 157322444) has the molecular formula C9H20OS2 and a molecular weight of 208.39 g/mol. Its IUPAC name is butane;O-propyl methylsulfanylmethanethioate.

Molecular Properties

Compound Namebutane;O-propyl methylsulfanylmethanethioate
PubChem CID157322444
Molecular FormulaC9H20OS2
Molecular Weight208.39 g/mol
Exact Mass208.10
IUPAC Namebutane;O-propyl methylsulfanylmethanethioate
SMILESCCCC.CCCOC(=S)SC
InChIInChI=1S/C5H10OS2.C4H10/c1-3-4-6-5(7)8-2;1-3-4-2/h3-4H2,1-2H3;3-4H2,1-2H3
InChIKeyBEICCSPNJDGMRX-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;O-propyl methylsulfanylmethanethioate 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 butane;O-propyl methylsulfanylmethanethioate?
The IUPAC name of butane;O-propyl methylsulfanylmethanethioate (CID 157322444) is butane;O-propyl methylsulfanylmethanethioate.
What is the SMILES notation for butane;O-propyl methylsulfanylmethanethioate?
The canonical SMILES for butane;O-propyl methylsulfanylmethanethioate is CCCC.CCCOC(=S)SC.
What is the InChIKey of butane;O-propyl methylsulfanylmethanethioate?
The InChIKey is BEICCSPNJDGMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.C4H10/c1-3-4-6-5(7)8-2;1-3-4-2/h3-4H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;O-propyl methylsulfanylmethanethioate?
butane;O-propyl methylsulfanylmethanethioate has a molecular weight of 208.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;O-propyl methylsulfanylmethanethioate is sourced from PubChem (CID 157322444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).