2-benzylsulfanyl-N-prop-2-enylpropanamide

C13H17NOS — CID 2888896

IUPAC2-benzylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-9-14-13(15)11(2)16-10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,14,15)
InChIKeyMIONOTDUIWCNJK-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.61
Rot. Bonds6

About 2-benzylsulfanyl-N-prop-2-enylpropanamide

2-benzylsulfanyl-N-prop-2-enylpropanamide (PubChem CID 2888896) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-prop-2-enylpropanamide
PubChem CID2888896
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-benzylsulfanyl-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-9-14-13(15)11(2)16-10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,14,15)
InChIKeyMIONOTDUIWCNJK-UHFFFAOYSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.61
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-benzylsulfanyl-N-prop-2-enylpropanamide?
The IUPAC name of 2-benzylsulfanyl-N-prop-2-enylpropanamide (CID 2888896) is 2-benzylsulfanyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-prop-2-enylpropanamide?
The canonical SMILES for 2-benzylsulfanyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-prop-2-enylpropanamide?
The InChIKey is MIONOTDUIWCNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-9-14-13(15)11(2)16-10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,14,15).
What are the key properties of 2-benzylsulfanyl-N-prop-2-enylpropanamide?
2-benzylsulfanyl-N-prop-2-enylpropanamide has a molecular weight of 235.35 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 2888896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).