N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide

C6H13NO2S2 — CID 3026117

IUPACN-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide
SMILESCC(=O)NCSCC(S)CO
InChIInChI=1S/C6H13NO2S2/c1-5(9)7-4-11-3-6(10)2-8/h6,8,10H,2-4H2,1H3,(H,7,9)
InChIKeyPNARRQOFMMHLEE-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.10
Rot. Bonds5

About N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide

N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide (PubChem CID 3026117) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide.

Molecular Properties

Compound NameN-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide
PubChem CID3026117
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC NameN-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide
SMILESCC(=O)NCSCC(S)CO
InChIInChI=1S/C6H13NO2S2/c1-5(9)7-4-11-3-6(10)2-8/h6,8,10H,2-4H2,1H3,(H,7,9)
InChIKeyPNARRQOFMMHLEE-UHFFFAOYSA-N
XLogP0.10
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide?
The IUPAC name of N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide (CID 3026117) is N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide.
What is the SMILES notation for N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide?
The canonical SMILES for N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide is CC(=O)NCSCC(S)CO.
What is the InChIKey of N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide?
The InChIKey is PNARRQOFMMHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-5(9)7-4-11-3-6(10)2-8/h6,8,10H,2-4H2,1H3,(H,7,9).
What are the key properties of N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide?
N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide has a molecular weight of 195.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-2-sulfanylpropyl)sulfanylmethyl]acetamide is sourced from PubChem (CID 3026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).