methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate

C11H14N2O3S3 — CID 6510011

IUPACmethyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)S(=O)Sc1ccccc1
InChIInChI=1S/C11H14N2O3S3/c1-9(17-3)12-16-11(14)13(2)19(15)18-10-7-5-4-6-8-10/h4-8H,1-3H3/b12-9-
InChIKeyGDEPXUQKLHUOBL-XFXZXTDPSA-N
MW318.45 g/mol
LogP3.12
Rot. Bonds4

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

methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate (PubChem CID 6510011) has the molecular formula C11H14N2O3S3 and a molecular weight of 318.45 g/mol. Its IUPAC name is methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
PubChem CID6510011
Molecular FormulaC11H14N2O3S3
Molecular Weight318.45 g/mol
Exact Mass318.02
IUPAC Namemethyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)S(=O)Sc1ccccc1
InChIInChI=1S/C11H14N2O3S3/c1-9(17-3)12-16-11(14)13(2)19(15)18-10-7-5-4-6-8-10/h4-8H,1-3H3/b12-9-
InChIKeyGDEPXUQKLHUOBL-XFXZXTDPSA-N
XLogP3.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.12
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-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate (CID 6510011) is methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)S(=O)Sc1ccccc1.
What is the InChIKey of methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate?
The InChIKey is GDEPXUQKLHUOBL-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H14N2O3S3/c1-9(17-3)12-16-11(14)13(2)19(15)18-10-7-5-4-6-8-10/h4-8H,1-3H3/b12-9-.
What are the key properties of methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate has a molecular weight of 318.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6510011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).