2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide

C10H20N2O2S3 — CID 122667282

IUPAC2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide
SMILESCC(=O)NCSCC(C(N)=O)C(CS)CCS
InChIInChI=1S/C10H20N2O2S3/c1-7(13)12-6-17-5-9(10(11)14)8(4-16)2-3-15/h8-9,15-16H,2-6H2,1H3,(H2,11,14)(H,12,13)
InChIKeyYMFCKAOWRMUKGO-UHFFFAOYSA-N
MW296.48 g/mol
LogP0.78
Rot. Bonds9

About 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide

2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide (PubChem CID 122667282) has the molecular formula C10H20N2O2S3 and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide.

Molecular Properties

Compound Name2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide
PubChem CID122667282
Molecular FormulaC10H20N2O2S3
Molecular Weight296.48 g/mol
Exact Mass296.07
IUPAC Name2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide
SMILESCC(=O)NCSCC(C(N)=O)C(CS)CCS
InChIInChI=1S/C10H20N2O2S3/c1-7(13)12-6-17-5-9(10(11)14)8(4-16)2-3-15/h8-9,15-16H,2-6H2,1H3,(H2,11,14)(H,12,13)
InChIKeyYMFCKAOWRMUKGO-UHFFFAOYSA-N
XLogP0.78
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide?
The IUPAC name of 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide (CID 122667282) is 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide.
What is the SMILES notation for 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide?
The canonical SMILES for 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide is CC(=O)NCSCC(C(N)=O)C(CS)CCS.
What is the InChIKey of 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide?
The InChIKey is YMFCKAOWRMUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S3/c1-7(13)12-6-17-5-9(10(11)14)8(4-16)2-3-15/h8-9,15-16H,2-6H2,1H3,(H2,11,14)(H,12,13).
What are the key properties of 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide?
2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide has a molecular weight of 296.48 g/mol, XLogP of 0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetamidomethylsulfanylmethyl)-5-sulfanyl-3-(sulfanylmethyl)pentanamide is sourced from PubChem (CID 122667282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).