methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate

C8H17N3O5S3 — CID 12728816

IUPACmethyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
SMILESCCN(S(=O)N(C)C(=O)O/N=C(\C)SC)S(C)(=O)=O
InChIInChI=1S/C8H17N3O5S3/c1-6-11(19(5,14)15)18(13)10(3)8(12)16-9-7(2)17-4/h6H2,1-5H3/b9-7+
InChIKeyUZJUGCRZZXRTCQ-VQHVLOKHSA-N
MW331.44 g/mol
LogP0.61
Rot. Bonds5

About methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate

methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate (PubChem CID 12728816) has the molecular formula C8H17N3O5S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
PubChem CID12728816
Molecular FormulaC8H17N3O5S3
Molecular Weight331.44 g/mol
Exact Mass331.03
IUPAC Namemethyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
SMILESCCN(S(=O)N(C)C(=O)O/N=C(\C)SC)S(C)(=O)=O
InChIInChI=1S/C8H17N3O5S3/c1-6-11(19(5,14)15)18(13)10(3)8(12)16-9-7(2)17-4/h6H2,1-5H3/b9-7+
InChIKeyUZJUGCRZZXRTCQ-VQHVLOKHSA-N
XLogP0.61
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate (CID 12728816) is methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate is CCN(S(=O)N(C)C(=O)O/N=C(\C)SC)S(C)(=O)=O.
What is the InChIKey of methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is UZJUGCRZZXRTCQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H17N3O5S3/c1-6-11(19(5,14)15)18(13)10(3)8(12)16-9-7(2)17-4/h6H2,1-5H3/b9-7+.
What are the key properties of methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 331.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 12728816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).