2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide

C14H17NO3S — CID 66354498

IUPAC2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
SMILESO=Cc1cccc(SCC(=O)NC2CCOCC2)c1
InChIInChI=1S/C14H17NO3S/c16-9-11-2-1-3-13(8-11)19-10-14(17)15-12-4-6-18-7-5-12/h1-3,8-9,12H,4-7,10H2,(H,15,17)
InChIKeyVUYOJABIUNLJMP-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.89
Rot. Bonds5

About 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide

2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide (PubChem CID 66354498) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
PubChem CID66354498
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
SMILESO=Cc1cccc(SCC(=O)NC2CCOCC2)c1
InChIInChI=1S/C14H17NO3S/c16-9-11-2-1-3-13(8-11)19-10-14(17)15-12-4-6-18-7-5-12/h1-3,8-9,12H,4-7,10H2,(H,15,17)
InChIKeyVUYOJABIUNLJMP-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66356193
N-cyclopropyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665950
N-cyclopropyl-2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66354915
N-cyclohexyl-2-[3-(hydroxymethyl)phenyl]sulfanylacetamide
CID 66348936
N-cyclopropyl-N-ethyl-2-(3-formylphenyl)sulfanylacetamide
CID 66355572
2-(2-amino-4-methylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
CID 55181885
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
N-cyclopropyl-2-[3-[1-(propylamino)ethyl]phenyl]sulfanylacetamide
CID 64664243
3-[(4-ethylmorpholin-2-yl)methylsulfanyl]benzaldehyde
CID 79182841
N-cyclopropyl-2-[[2-(3-hydroxyphenyl)sulfanylacetyl]-methylamino]acetamide
CID 104590665
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431669
N-(oxan-4-yl)-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl)acetamide
CID 71981072

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide (CID 66354498) is 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide is O=Cc1cccc(SCC(=O)NC2CCOCC2)c1.
What is the InChIKey of 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide?
The InChIKey is VUYOJABIUNLJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-9-11-2-1-3-13(8-11)19-10-14(17)15-12-4-6-18-7-5-12/h1-3,8-9,12H,4-7,10H2,(H,15,17).
What are the key properties of 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide?
2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide has a molecular weight of 279.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)sulfanyl-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 66354498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).