2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide

C13H17NOS — CID 2942837

IUPAC2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C13H17NOS/c1-4-9-14-13(15)11(3)16-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,14,15)
InChIKeyBHMSFACNXNFPJG-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.78
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide

2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide (PubChem CID 2942837) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide
PubChem CID2942837
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C13H17NOS/c1-4-9-14-13(15)11(3)16-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,14,15)
InChIKeyBHMSFACNXNFPJG-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide (CID 2942837) is 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide?
The InChIKey is BHMSFACNXNFPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-4-9-14-13(15)11(3)16-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,14,15).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide?
2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide has a molecular weight of 235.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 2942837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).