4-benzylsulfanyl-N-methoxy-N-methylbutanamide

C13H19NO2S — CID 10682319

IUPAC4-benzylsulfanyl-N-methoxy-N-methylbutanamide
SMILESCON(C)C(=O)CCCSCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-14(16-2)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyWLCKCMXALRYNAL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.72
Rot. Bonds7

About 4-benzylsulfanyl-N-methoxy-N-methylbutanamide

4-benzylsulfanyl-N-methoxy-N-methylbutanamide (PubChem CID 10682319) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-methoxy-N-methylbutanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-methoxy-N-methylbutanamide
PubChem CID10682319
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-benzylsulfanyl-N-methoxy-N-methylbutanamide
SMILESCON(C)C(=O)CCCSCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-14(16-2)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyWLCKCMXALRYNAL-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380070
2-(benzylsulfanyl)-N-methylpropanamide
CID 2889015
3-(Benzylsulfanyl)-N-methylpropanamide
CID 8797514
S-[(3-dimethylamino-3-oxopropyl)sulfanyl-phenylmethyl] ethanethioate
CID 14225319
1-[(3R)-3-benzylsulfanylbutanoyl]pyrrolidin-2-one
CID 134970072
N,N,4-trimethyl-4-(2-phenylethylsulfanyl)pentanamide
CID 155936111
6-benzylsulfanyl-N-methylhexanamide
CID 176432447
2-[(4-fluorophenyl)methylsulfanyl]-N-methoxy-N-methylacetamide
CID 55027993
4-[(2,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380076
4-[(R)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225421
4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225422
4-[(R)-(2,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 97225435

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-methoxy-N-methylbutanamide?
The IUPAC name of 4-benzylsulfanyl-N-methoxy-N-methylbutanamide (CID 10682319) is 4-benzylsulfanyl-N-methoxy-N-methylbutanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-methoxy-N-methylbutanamide?
The canonical SMILES for 4-benzylsulfanyl-N-methoxy-N-methylbutanamide is CON(C)C(=O)CCCSCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-N-methoxy-N-methylbutanamide?
The InChIKey is WLCKCMXALRYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14(16-2)13(15)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-N-methoxy-N-methylbutanamide?
4-benzylsulfanyl-N-methoxy-N-methylbutanamide has a molecular weight of 253.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-methoxy-N-methylbutanamide is sourced from PubChem (CID 10682319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).