[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate

C20H30N2O8S — CID 139935510

IUPAC[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate
SMILESCSC(=NC(=O)OCOC(=O)C1CCCCC1)NC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C20H30N2O8S/c1-31-18(21-19(25)29-12-27-16(23)14-8-4-2-5-9-14)22-20(26)30-13-28-17(24)15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,21,22,25,26)
InChIKeyJMRWDSYOANXVRA-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.73
Rot. Bonds6

About [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate

[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate (PubChem CID 139935510) has the molecular formula C20H30N2O8S and a molecular weight of 458.53 g/mol. Its IUPAC name is [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate
PubChem CID139935510
Molecular FormulaC20H30N2O8S
Molecular Weight458.53 g/mol
Exact Mass458.17
IUPAC Name[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate
SMILESCSC(=NC(=O)OCOC(=O)C1CCCCC1)NC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C20H30N2O8S/c1-31-18(21-19(25)29-12-27-16(23)14-8-4-2-5-9-14)22-20(26)30-13-28-17(24)15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,21,22,25,26)
InChIKeyJMRWDSYOANXVRA-UHFFFAOYSA-N
XLogP3.73
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate?
The IUPAC name of [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate (CID 139935510) is [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate?
The canonical SMILES for [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate is CSC(=NC(=O)OCOC(=O)C1CCCCC1)NC(=O)OCOC(=O)C1CCCCC1.
What is the InChIKey of [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate?
The InChIKey is JMRWDSYOANXVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O8S/c1-31-18(21-19(25)29-12-27-16(23)14-8-4-2-5-9-14)22-20(26)30-13-28-17(24)15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H,21,22,25,26).
What are the key properties of [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate?
[N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate has a molecular weight of 458.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(cyclohexanecarbonyloxymethoxycarbonyl)-C-methylsulfanylcarbonimidoyl]carbamoyloxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 139935510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).