1-benzylsulfinyl-N,N-dipropylformamide

C14H21NO2S — CID 57019542

IUPAC1-benzylsulfinyl-N,N-dipropylformamide
SMILESCCCN(CCC)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-3-10-15(11-4-2)14(16)18(17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeySRUUWJFBIOVZLU-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.18
Rot. Bonds6

About 1-benzylsulfinyl-N,N-dipropylformamide

1-benzylsulfinyl-N,N-dipropylformamide (PubChem CID 57019542) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-benzylsulfinyl-N,N-dipropylformamide.

Molecular Properties

Compound Name1-benzylsulfinyl-N,N-dipropylformamide
PubChem CID57019542
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-benzylsulfinyl-N,N-dipropylformamide
SMILESCCCN(CCC)C(=O)S(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-3-10-15(11-4-2)14(16)18(17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeySRUUWJFBIOVZLU-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfinyl-N,N-dipropylformamide?
The IUPAC name of 1-benzylsulfinyl-N,N-dipropylformamide (CID 57019542) is 1-benzylsulfinyl-N,N-dipropylformamide.
What is the SMILES notation for 1-benzylsulfinyl-N,N-dipropylformamide?
The canonical SMILES for 1-benzylsulfinyl-N,N-dipropylformamide is CCCN(CCC)C(=O)S(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-N,N-dipropylformamide?
The InChIKey is SRUUWJFBIOVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-10-15(11-4-2)14(16)18(17)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 1-benzylsulfinyl-N,N-dipropylformamide?
1-benzylsulfinyl-N,N-dipropylformamide has a molecular weight of 267.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-N,N-dipropylformamide is sourced from PubChem (CID 57019542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).