O-butyl benzylsulfanylmethanethioate

C12H16OS2 — CID 22192

IUPACO-butyl benzylsulfanylmethanethioate
SMILESCCCCOC(=S)SCc1ccccc1
InChIInChI=1S/C12H16OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyXJXMGBCUWITJAQ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.02
Rot. Bonds5

About O-butyl benzylsulfanylmethanethioate

O-butyl benzylsulfanylmethanethioate (PubChem CID 22192) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is O-butyl benzylsulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl benzylsulfanylmethanethioate
PubChem CID22192
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC NameO-butyl benzylsulfanylmethanethioate
SMILESCCCCOC(=S)SCc1ccccc1
InChIInChI=1S/C12H16OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyXJXMGBCUWITJAQ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175443473
CID 175443473
O-[(E)-but-2-enyl] benzylsulfanylmethanethioate
CID 14611946
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
CID 54759029
CID 54759029
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
benzyl acetate;butyl acetate
CID 158391193
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
O-butyl [1-(oxiran-2-ylmethoxy)-3-phenylpropan-2-yl]sulfanylmethanethioate
CID 15311506
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663

Frequently Asked Questions

What is the IUPAC name of O-butyl benzylsulfanylmethanethioate?
The IUPAC name of O-butyl benzylsulfanylmethanethioate (CID 22192) is O-butyl benzylsulfanylmethanethioate.
What is the SMILES notation for O-butyl benzylsulfanylmethanethioate?
The canonical SMILES for O-butyl benzylsulfanylmethanethioate is CCCCOC(=S)SCc1ccccc1.
What is the InChIKey of O-butyl benzylsulfanylmethanethioate?
The InChIKey is XJXMGBCUWITJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of O-butyl benzylsulfanylmethanethioate?
O-butyl benzylsulfanylmethanethioate has a molecular weight of 240.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl benzylsulfanylmethanethioate is sourced from PubChem (CID 22192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).