N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide

C6H13NO3S — CID 59867058

IUPACN-(2,3-dihydroxypropyl)-3-sulfanylpropanamide
SMILESO=C(CCS)NCC(O)CO
InChIInChI=1S/C6H13NO3S/c8-4-5(9)3-7-6(10)1-2-11/h5,8-9,11H,1-4H2,(H,7,10)
InChIKeyRLBWGOKCZXVLFA-UHFFFAOYSA-N
MW179.24 g/mol
LogP-1.22
Rot. Bonds5

About N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide

N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide (PubChem CID 59867058) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-sulfanylpropanamide
PubChem CID59867058
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC NameN-(2,3-dihydroxypropyl)-3-sulfanylpropanamide
SMILESO=C(CCS)NCC(O)CO
InChIInChI=1S/C6H13NO3S/c8-4-5(9)3-7-6(10)1-2-11/h5,8-9,11H,1-4H2,(H,7,10)
InChIKeyRLBWGOKCZXVLFA-UHFFFAOYSA-N
XLogP-1.22
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide (CID 59867058) is N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide is O=C(CCS)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide?
The InChIKey is RLBWGOKCZXVLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c8-4-5(9)3-7-6(10)1-2-11/h5,8-9,11H,1-4H2,(H,7,10).
What are the key properties of N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide?
N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide has a molecular weight of 179.24 g/mol, XLogP of -1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-sulfanylpropanamide is sourced from PubChem (CID 59867058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).