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

C6H13NO3S — CID 79683212

IUPAC2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSCC(O)CO
InChIInChI=1S/C6H13NO3S/c1-7-6(10)4-11-3-5(9)2-8/h5,8-9H,2-4H2,1H3,(H,7,10)
InChIKeyYDANBEZQCDBPFL-UHFFFAOYSA-N
MW179.24 g/mol
LogP-1.18
Rot. Bonds5

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

2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide (PubChem CID 79683212) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
PubChem CID79683212
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide
SMILESCNC(=O)CSCC(O)CO
InChIInChI=1S/C6H13NO3S/c1-7-6(10)4-11-3-5(9)2-8/h5,8-9H,2-4H2,1H3,(H,7,10)
InChIKeyYDANBEZQCDBPFL-UHFFFAOYSA-N
XLogP-1.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide (CID 79683212) is 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide is CNC(=O)CSCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
The InChIKey is YDANBEZQCDBPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-7-6(10)4-11-3-5(9)2-8/h5,8-9H,2-4H2,1H3,(H,7,10).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide?
2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide has a molecular weight of 179.24 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 79683212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).