O-benzyl ethanethioate

C9H10OS — CID 15361230

IUPACO-benzyl ethanethioate
SMILESCC(=S)OCc1ccccc1
InChIInChI=1S/C9H10OS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMNMWCDPRBHPWAW-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.55
Rot. Bonds2

About O-benzyl ethanethioate

O-benzyl ethanethioate (PubChem CID 15361230) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is O-benzyl ethanethioate.

Molecular Properties

Compound NameO-benzyl ethanethioate
PubChem CID15361230
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC NameO-benzyl ethanethioate
SMILESCC(=S)OCc1ccccc1
InChIInChI=1S/C9H10OS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMNMWCDPRBHPWAW-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethanethioate?
The IUPAC name of O-benzyl ethanethioate (CID 15361230) is O-benzyl ethanethioate.
What is the SMILES notation for O-benzyl ethanethioate?
The canonical SMILES for O-benzyl ethanethioate is CC(=S)OCc1ccccc1.
What is the InChIKey of O-benzyl ethanethioate?
The InChIKey is MNMWCDPRBHPWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of O-benzyl ethanethioate?
O-benzyl ethanethioate has a molecular weight of 166.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl ethanethioate is sourced from PubChem (CID 15361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).