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

C12H15NOS — CID 2890850

IUPAC2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C12H15NOS/c1-3-8-13-12(14)9-15-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,13,14)
InChIKeyXTLSVRDYYMNBOU-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.39
Rot. Bonds5

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

2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (PubChem CID 2890850) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
PubChem CID2890850
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C12H15NOS/c1-3-8-13-12(14)9-15-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,13,14)
InChIKeyXTLSVRDYYMNBOU-UHFFFAOYSA-N
XLogP2.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.39
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-enylacetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (CID 2890850) is 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide is C=CCNC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
The InChIKey is XTLSVRDYYMNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-8-13-12(14)9-15-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,13,14).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide has a molecular weight of 221.32 g/mol, XLogP of 2.39, 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-enylacetamide is sourced from PubChem (CID 2890850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).