2-phenoxyethanethioamide

C8H9NOS — CID 2746050

IUPAC2-phenoxyethanethioamide
SMILESNC(=S)COc1ccccc1
InChIInChI=1S/C8H9NOS/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)
InChIKeyXORPVBXCJIPCBQ-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.35
Rot. Bonds3

About 2-phenoxyethanethioamide

2-phenoxyethanethioamide (PubChem CID 2746050) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-phenoxyethanethioamide.

Molecular Properties

Compound Name2-phenoxyethanethioamide
PubChem CID2746050
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-phenoxyethanethioamide
SMILESNC(=S)COc1ccccc1
InChIInChI=1S/C8H9NOS/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)
InChIKeyXORPVBXCJIPCBQ-UHFFFAOYSA-N
XLogP1.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 2-phenoxyethanethioamide?
The IUPAC name of 2-phenoxyethanethioamide (CID 2746050) is 2-phenoxyethanethioamide.
What is the SMILES notation for 2-phenoxyethanethioamide?
The canonical SMILES for 2-phenoxyethanethioamide is NC(=S)COc1ccccc1.
What is the InChIKey of 2-phenoxyethanethioamide?
The InChIKey is XORPVBXCJIPCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11).
What are the key properties of 2-phenoxyethanethioamide?
2-phenoxyethanethioamide has a molecular weight of 167.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethanethioamide is sourced from PubChem (CID 2746050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).