O-benzyl methylsulfanylmethanethioate

C9H10OS2 — CID 3415526

IUPACO-benzyl methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccccc1
InChIInChI=1S/C9H10OS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNAZXZBSNTIBZDV-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.85
Rot. Bonds2

About O-benzyl methylsulfanylmethanethioate

O-benzyl methylsulfanylmethanethioate (PubChem CID 3415526) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is O-benzyl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-benzyl methylsulfanylmethanethioate
PubChem CID3415526
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC NameO-benzyl methylsulfanylmethanethioate
SMILESCSC(=S)OCc1ccccc1
InChIInChI=1S/C9H10OS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNAZXZBSNTIBZDV-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-benzyl methylsulfanylmethanethioate?
The IUPAC name of O-benzyl methylsulfanylmethanethioate (CID 3415526) is O-benzyl methylsulfanylmethanethioate.
What is the SMILES notation for O-benzyl methylsulfanylmethanethioate?
The canonical SMILES for O-benzyl methylsulfanylmethanethioate is CSC(=S)OCc1ccccc1.
What is the InChIKey of O-benzyl methylsulfanylmethanethioate?
The InChIKey is NAZXZBSNTIBZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of O-benzyl methylsulfanylmethanethioate?
O-benzyl methylsulfanylmethanethioate has a molecular weight of 198.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl methylsulfanylmethanethioate is sourced from PubChem (CID 3415526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).