3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide

C8H17NO3S — CID 79683109

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSCC(O)CO
InChIInChI=1S/C8H17NO3S/c1-9(2)8(12)3-4-13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3
InChIKeyLVBTXRAMYPMHLR-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.45
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide

3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide (PubChem CID 79683109) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide
PubChem CID79683109
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCSCC(O)CO
InChIInChI=1S/C8H17NO3S/c1-9(2)8(12)3-4-13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3
InChIKeyLVBTXRAMYPMHLR-UHFFFAOYSA-N
XLogP-0.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide (CID 79683109) is 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide is CN(C)C(=O)CCSCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide?
The InChIKey is LVBTXRAMYPMHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9(2)8(12)3-4-13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide?
3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide has a molecular weight of 207.29 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylpropanamide is sourced from PubChem (CID 79683109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).