3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide

C10H11Cl2NOS — CID 34502613

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H11Cl2NOS/c11-8-2-1-3-9(12)7(8)6-15-5-4-10(13)14/h1-3H,4-6H2,(H2,13,14)
InChIKeyIPDAACZTNDAGDQ-UHFFFAOYSA-N
MW264.18 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide

3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide (PubChem CID 34502613) has the molecular formula C10H11Cl2NOS and a molecular weight of 264.18 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide
PubChem CID34502613
Molecular FormulaC10H11Cl2NOS
Molecular Weight264.18 g/mol
Exact Mass262.99
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1c(Cl)cccc1Cl
InChIInChI=1S/C10H11Cl2NOS/c11-8-2-1-3-9(12)7(8)6-15-5-4-10(13)14/h1-3H,4-6H2,(H2,13,14)
InChIKeyIPDAACZTNDAGDQ-UHFFFAOYSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 53.10
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 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide (CID 34502613) is 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide is NC(=O)CCSCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide?
The InChIKey is IPDAACZTNDAGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NOS/c11-8-2-1-3-9(12)7(8)6-15-5-4-10(13)14/h1-3H,4-6H2,(H2,13,14).
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide?
3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide has a molecular weight of 264.18 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 34502613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).