2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide

C11H14ClNO2S — CID 55027594

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-13(15-2)11(14)8-16-7-9-3-5-10(12)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyQROUDTOMLQDXCN-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.59
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide (PubChem CID 55027594) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
PubChem CID55027594
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-13(15-2)11(14)8-16-7-9-3-5-10(12)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyQROUDTOMLQDXCN-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
4-(4-chlorophenyl)-N-methoxy-N,3-dimethylbutanamide
CID 158982975
4-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 51233025
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
2-methylprop-2-enyl 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 78790693
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132674686
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 24657890
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide (CID 55027594) is 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide is CON(C)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide?
The InChIKey is QROUDTOMLQDXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-13(15-2)11(14)8-16-7-9-3-5-10(12)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide has a molecular weight of 259.76 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 55027594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).