1-benzylsulfinyl-N,N-diethylformamide

C12H17NO2S — CID 57071147

IUPAC1-benzylsulfinyl-N,N-diethylformamide
SMILESCCN(CC)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-13(4-2)12(14)16(15)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyQJJWXTMEHHOKMD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.40
Rot. Bonds4

About 1-benzylsulfinyl-N,N-diethylformamide

1-benzylsulfinyl-N,N-diethylformamide (PubChem CID 57071147) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-benzylsulfinyl-N,N-diethylformamide.

Molecular Properties

Compound Name1-benzylsulfinyl-N,N-diethylformamide
PubChem CID57071147
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-benzylsulfinyl-N,N-diethylformamide
SMILESCCN(CC)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-13(4-2)12(14)16(15)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyQJJWXTMEHHOKMD-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-N,N-diethylformamide?
The IUPAC name of 1-benzylsulfinyl-N,N-diethylformamide (CID 57071147) is 1-benzylsulfinyl-N,N-diethylformamide.
What is the SMILES notation for 1-benzylsulfinyl-N,N-diethylformamide?
The canonical SMILES for 1-benzylsulfinyl-N,N-diethylformamide is CCN(CC)C(=O)S(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-N,N-diethylformamide?
The InChIKey is QJJWXTMEHHOKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-13(4-2)12(14)16(15)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1-benzylsulfinyl-N,N-diethylformamide?
1-benzylsulfinyl-N,N-diethylformamide has a molecular weight of 239.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-N,N-diethylformamide is sourced from PubChem (CID 57071147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).