N-butyl-2-phenylsulfanylacetamide

C12H17NOS — CID 9291473

IUPACN-butyl-2-phenylsulfanylacetamide
SMILESCCCCNC(=O)CSc1ccccc1
InChIInChI=1S/C12H17NOS/c1-2-3-9-13-12(14)10-15-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)
InChIKeyRGLKVTROGVNRBI-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.69
Rot. Bonds6

About N-butyl-2-phenylsulfanylacetamide

N-butyl-2-phenylsulfanylacetamide (PubChem CID 9291473) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-butyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-phenylsulfanylacetamide
PubChem CID9291473
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-butyl-2-phenylsulfanylacetamide
SMILESCCCCNC(=O)CSc1ccccc1
InChIInChI=1S/C12H17NOS/c1-2-3-9-13-12(14)10-15-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)
InChIKeyRGLKVTROGVNRBI-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-phenylsulfanylacetamide?
The IUPAC name of N-butyl-2-phenylsulfanylacetamide (CID 9291473) is N-butyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-butyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-butyl-2-phenylsulfanylacetamide is CCCCNC(=O)CSc1ccccc1.
What is the InChIKey of N-butyl-2-phenylsulfanylacetamide?
The InChIKey is RGLKVTROGVNRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-2-3-9-13-12(14)10-15-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14).
What are the key properties of N-butyl-2-phenylsulfanylacetamide?
N-butyl-2-phenylsulfanylacetamide has a molecular weight of 223.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 9291473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).