O-ethyl 3-methylbutylsulfanylmethanethioate

C8H16OS2 — CID 100956838

IUPACO-ethyl 3-methylbutylsulfanylmethanethioate
SMILESCCOC(=S)SCCC(C)C
InChIInChI=1S/C8H16OS2/c1-4-9-8(10)11-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLDTLRYOMGFXCHO-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.09
Rot. Bonds4

About O-ethyl 3-methylbutylsulfanylmethanethioate

O-ethyl 3-methylbutylsulfanylmethanethioate (PubChem CID 100956838) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is O-ethyl 3-methylbutylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 3-methylbutylsulfanylmethanethioate
PubChem CID100956838
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC NameO-ethyl 3-methylbutylsulfanylmethanethioate
SMILESCCOC(=S)SCCC(C)C
InChIInChI=1S/C8H16OS2/c1-4-9-8(10)11-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyLDTLRYOMGFXCHO-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl 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

Related Compounds

O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate
CID 23427972
Dibutylxanthate
CID 12326086
n-Amyl xanthate
CID 14324980
Ethyl (1-isobutoxyethyl) carbonotrithioate
CID 101803478
Diisobutylxanthate
CID 102014603
O-ethyl isobutyl xanthate
CID 121263301
S-1-isobutoxyethyl S'-ethyl tri-thiocarbonate
CID 137700819
2-Methyl-1-[2-[2-(2-methylpropylsulfanyl)ethoxy]ethylsulfanyl]propane
CID 140903580
O-ethyl S-(1-isobutoxyethyl) carbonodithioate
CID 101803479
1-(2-Methylpropoxy)ethyl ethanedithioate
CID 102229786
O-ethyl 4-methylhexylsulfanylmethanethioate
CID 270454
O-(3-methylbutyl) 3-methylbutylsulfanylmethanethioate
CID 13441495

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-methylbutylsulfanylmethanethioate?
The IUPAC name of O-ethyl 3-methylbutylsulfanylmethanethioate (CID 100956838) is O-ethyl 3-methylbutylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 3-methylbutylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 3-methylbutylsulfanylmethanethioate is CCOC(=S)SCCC(C)C.
What is the InChIKey of O-ethyl 3-methylbutylsulfanylmethanethioate?
The InChIKey is LDTLRYOMGFXCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-4-9-8(10)11-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of O-ethyl 3-methylbutylsulfanylmethanethioate?
O-ethyl 3-methylbutylsulfanylmethanethioate has a molecular weight of 192.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-methylbutylsulfanylmethanethioate is sourced from PubChem (CID 100956838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).