1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid

C16H30N2O6S2 — CID 163386126

IUPAC1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C1CC1.CCN(CC)C(=O)S(=O)CCC(=O)O
InChIInChI=1S/C8H15NO4S.C8H15NO2S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11;1-3-9(4-2)8(10)12(11)7-5-6-7/h3-6H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3
InChIKeyNNNWFGMVMRDSBX-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.03
Rot. Bonds8

About 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid

1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid (PubChem CID 163386126) has the molecular formula C16H30N2O6S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid.

Molecular Properties

Compound Name1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid
PubChem CID163386126
Molecular FormulaC16H30N2O6S2
Molecular Weight410.56 g/mol
Exact Mass410.15
IUPAC Name1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C1CC1.CCN(CC)C(=O)S(=O)CCC(=O)O
InChIInChI=1S/C8H15NO4S.C8H15NO2S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11;1-3-9(4-2)8(10)12(11)7-5-6-7/h3-6H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3
InChIKeyNNNWFGMVMRDSBX-UHFFFAOYSA-N
XLogP2.03
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid?
The IUPAC name of 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid (CID 163386126) is 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid.
What is the SMILES notation for 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid?
The canonical SMILES for 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid is CCN(CC)C(=O)S(=O)C1CC1.CCN(CC)C(=O)S(=O)CCC(=O)O.
What is the InChIKey of 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid?
The InChIKey is NNNWFGMVMRDSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.C8H15NO2S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11;1-3-9(4-2)8(10)12(11)7-5-6-7/h3-6H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3.
What are the key properties of 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid?
1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid has a molecular weight of 410.56 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid is sourced from PubChem (CID 163386126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).