N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide

C12H16ClNOS — CID 13018767

IUPACN-[3-(4-chlorophenyl)sulfanylpropyl]propanamide
SMILESCCC(=O)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-2-12(15)14-8-3-9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyDUGCYIVAEKCLPB-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.35
Rot. Bonds6

About N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide

N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide (PubChem CID 13018767) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanylpropyl]propanamide
PubChem CID13018767
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-[3-(4-chlorophenyl)sulfanylpropyl]propanamide
SMILESCCC(=O)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-2-12(15)14-8-3-9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyDUGCYIVAEKCLPB-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.35
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-[3-(4-chlorophenyl)sulfanylpropyl]propanamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide (CID 13018767) is N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide is CCC(=O)NCCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide?
The InChIKey is DUGCYIVAEKCLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-2-12(15)14-8-3-9-16-11-6-4-10(13)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide?
N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide has a molecular weight of 257.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanylpropyl]propanamide is sourced from PubChem (CID 13018767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).