S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate

C17H17NO2S — CID 10542168

IUPACS-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate
SMILESCCC(=O)Sc1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-3-16(19)21-15-12-8-7-11-14(15)17(20)18(2)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3
InChIKeyJCBNZIMLMIXWQF-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.99
Rot. Bonds4

About S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate

S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate (PubChem CID 10542168) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate.

Molecular Properties

Compound NameS-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate
PubChem CID10542168
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameS-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate
SMILESCCC(=O)Sc1ccccc1C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-3-16(19)21-15-12-8-7-11-14(15)17(20)18(2)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3
InChIKeyJCBNZIMLMIXWQF-UHFFFAOYSA-N
XLogP3.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate?
The IUPAC name of S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate (CID 10542168) is S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate.
What is the SMILES notation for S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate?
The canonical SMILES for S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate is CCC(=O)Sc1ccccc1C(=O)N(C)c1ccccc1.
What is the InChIKey of S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate?
The InChIKey is JCBNZIMLMIXWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-16(19)21-15-12-8-7-11-14(15)17(20)18(2)13-9-5-4-6-10-13/h4-12H,3H2,1-2H3.
What are the key properties of S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate?
S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate has a molecular weight of 299.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[methyl(phenyl)carbamoyl]phenyl] propanethioate is sourced from PubChem (CID 10542168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).