O-benzyl benzylsulfanylmethanethioate

C15H14OS2 — CID 12651692

IUPACO-benzyl benzylsulfanylmethanethioate
SMILESS=C(OCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H14OS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCFJZXULRWKUTOH-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.42
Rot. Bonds4

About O-benzyl benzylsulfanylmethanethioate

O-benzyl benzylsulfanylmethanethioate (PubChem CID 12651692) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is O-benzyl benzylsulfanylmethanethioate.

Molecular Properties

Compound NameO-benzyl benzylsulfanylmethanethioate
PubChem CID12651692
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC NameO-benzyl benzylsulfanylmethanethioate
SMILESS=C(OCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H14OS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyCFJZXULRWKUTOH-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175443473
CID 175443473
O-butyl benzylsulfanylmethanethioate
CID 22192
O-[(E)-but-2-enyl] benzylsulfanylmethanethioate
CID 14611946
O-benzyl chloromethanethioate
CID 15014336
O-benzyl ethanethioate;hydrochloride
CID 140957923
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
O-benzyl N-aminocarbamothioate
CID 54554304
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
ethoxy(phenylmethoxy)methanethione
CID 87556980
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666

Frequently Asked Questions

What is the IUPAC name of O-benzyl benzylsulfanylmethanethioate?
The IUPAC name of O-benzyl benzylsulfanylmethanethioate (CID 12651692) is O-benzyl benzylsulfanylmethanethioate.
What is the SMILES notation for O-benzyl benzylsulfanylmethanethioate?
The canonical SMILES for O-benzyl benzylsulfanylmethanethioate is S=C(OCc1ccccc1)SCc1ccccc1.
What is the InChIKey of O-benzyl benzylsulfanylmethanethioate?
The InChIKey is CFJZXULRWKUTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS2/c17-15(16-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of O-benzyl benzylsulfanylmethanethioate?
O-benzyl benzylsulfanylmethanethioate has a molecular weight of 274.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl benzylsulfanylmethanethioate is sourced from PubChem (CID 12651692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).