methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate

C9H18N2O3S3 — CID 6510009

IUPACmethyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)S(=O)SC(C)(C)C
InChIInChI=1S/C9H18N2O3S3/c1-7(15-6)10-14-8(12)11(5)17(13)16-9(2,3)4/h1-6H3/b10-7-
InChIKeyGVRQRAWZBJCUNI-YFHOEESVSA-N
MW298.46 g/mol
LogP2.86
Rot. Bonds3

About methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate

methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate (PubChem CID 6510009) has the molecular formula C9H18N2O3S3 and a molecular weight of 298.46 g/mol. Its IUPAC name is methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate
PubChem CID6510009
Molecular FormulaC9H18N2O3S3
Molecular Weight298.46 g/mol
Exact Mass298.05
IUPAC Namemethyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)S(=O)SC(C)(C)C
InChIInChI=1S/C9H18N2O3S3/c1-7(15-6)10-14-8(12)11(5)17(13)16-9(2,3)4/h1-6H3/b10-7-
InChIKeyGVRQRAWZBJCUNI-YFHOEESVSA-N
XLogP2.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate (CID 6510009) is methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)S(=O)SC(C)(C)C.
What is the InChIKey of methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate?
The InChIKey is GVRQRAWZBJCUNI-YFHOEESVSA-N. The full InChI is InChI=1S/C9H18N2O3S3/c1-7(15-6)10-14-8(12)11(5)17(13)16-9(2,3)4/h1-6H3/b10-7-.
What are the key properties of methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate has a molecular weight of 298.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[tert-butylsulfanylsulfinyl(methyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6510009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).