O-methyl 2-phenylethanethioate

C9H10OS — CID 12543360

IUPACO-methyl 2-phenylethanethioate
SMILESCOC(=S)Cc1ccccc1
InChIInChI=1S/C9H10OS/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeySQEGSJWWDCTFEN-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.20
Rot. Bonds2

About O-methyl 2-phenylethanethioate

O-methyl 2-phenylethanethioate (PubChem CID 12543360) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is O-methyl 2-phenylethanethioate.

Molecular Properties

Compound NameO-methyl 2-phenylethanethioate
PubChem CID12543360
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC NameO-methyl 2-phenylethanethioate
SMILESCOC(=S)Cc1ccccc1
InChIInChI=1S/C9H10OS/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeySQEGSJWWDCTFEN-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-methyl 2-phenylethanethioate?
The IUPAC name of O-methyl 2-phenylethanethioate (CID 12543360) is O-methyl 2-phenylethanethioate.
What is the SMILES notation for O-methyl 2-phenylethanethioate?
The canonical SMILES for O-methyl 2-phenylethanethioate is COC(=S)Cc1ccccc1.
What is the InChIKey of O-methyl 2-phenylethanethioate?
The InChIKey is SQEGSJWWDCTFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of O-methyl 2-phenylethanethioate?
O-methyl 2-phenylethanethioate has a molecular weight of 166.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-phenylethanethioate is sourced from PubChem (CID 12543360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).