O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate

C11H22OS2 — CID 13441495

IUPACO-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
SMILESCC(C)CCOC(=S)SCCC(C)C
InChIInChI=1S/C11H22OS2/c1-9(2)5-7-12-11(13)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJKVBYKVXZLJGHF-UHFFFAOYSA-N
MW234.43 g/mol
LogP4.11
Rot. Bonds6

About O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate

O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate (PubChem CID 13441495) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
PubChem CID13441495
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC NameO-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
SMILESCC(C)CCOC(=S)SCCC(C)C
InChIInChI=1S/C11H22OS2/c1-9(2)5-7-12-11(13)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJKVBYKVXZLJGHF-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate 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-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate?
The IUPAC name of O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate (CID 13441495) is O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate.
What is the SMILES notation for O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate?
The canonical SMILES for O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate is CC(C)CCOC(=S)SCCC(C)C.
What is the InChIKey of O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate?
The InChIKey is JKVBYKVXZLJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-9(2)5-7-12-11(13)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate?
O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate has a molecular weight of 234.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate is sourced from PubChem (CID 13441495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).