2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide

C10H19NO4S — CID 58607705

IUPAC2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide
SMILESCC(CSCCCOOCC1CO1)C(N)=O
InChIInChI=1S/C10H19NO4S/c1-8(10(11)12)7-16-4-2-3-14-15-6-9-5-13-9/h8-9H,2-7H2,1H3,(H2,11,12)
InChIKeyKPLDNIINPQBNQR-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.58
Rot. Bonds10

About 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide

2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide (PubChem CID 58607705) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide
PubChem CID58607705
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide
SMILESCC(CSCCCOOCC1CO1)C(N)=O
InChIInChI=1S/C10H19NO4S/c1-8(10(11)12)7-16-4-2-3-14-15-6-9-5-13-9/h8-9H,2-7H2,1H3,(H2,11,12)
InChIKeyKPLDNIINPQBNQR-UHFFFAOYSA-N
XLogP0.58
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(octylperoxymethyl)oxirane
CID 174601201
2-(propylperoxymethyl)oxirane
CID 54276351
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
CID 66114217
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
2-[2-(3-amino-2-methyl-3-oxopropyl)sulfanylethoxymethoxy]ethyl 2,2-dimethylbutanoate
CID 59718257
oxiran-2-ylmethyl (E)-2,4-dimethylpent-2-enoate
CID 166173884
oxiran-2-ylmethyl N-propan-2-ylcarbamate
CID 19812627
2-(ethylperoxymethyl)oxirane
CID 134589509
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
silane;triethoxy-[3-(oxiran-2-ylmethylperoxy)propyl]silane
CID 173126681

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide?
The IUPAC name of 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide (CID 58607705) is 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide.
What is the SMILES notation for 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide?
The canonical SMILES for 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide is CC(CSCCCOOCC1CO1)C(N)=O.
What is the InChIKey of 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide?
The InChIKey is KPLDNIINPQBNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8(10(11)12)7-16-4-2-3-14-15-6-9-5-13-9/h8-9H,2-7H2,1H3,(H2,11,12).
What are the key properties of 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide?
2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide has a molecular weight of 249.33 g/mol, XLogP of 0.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(oxiran-2-ylmethylperoxy)propylsulfanyl]propanamide is sourced from PubChem (CID 58607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).