CID 156791517

C18H33N3O6S — CID 156791517

IUPAC—
SMILESCC(C)(C)OC(N)=O.CC(C)CCC(N)=O.NOS.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.C6H13NO.C5H11NO2.H3NOS/c1-2-4-7-6(3-1)8-5-9-7;1-5(2)3-4-6(7)8;1-5(2,3)8-4(6)7;1-2-3/h1-4H,5H2;5H,3-4H2,1-2H3,(H2,7,8);1-3H3,(H2,6,7);3H,1H2
InChIKeyKRACFOUQDRXXEK-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.92
Rot. Bonds3

About CID 156791517

CID 156791517 (PubChem CID 156791517) has the molecular formula C18H33N3O6S and a molecular weight of 419.54 g/mol.

Molecular Properties

Compound NameCID 156791517
PubChem CID156791517
Molecular FormulaC18H33N3O6S
Molecular Weight419.54 g/mol
Exact Mass419.21
IUPAC Name—
SMILESCC(C)(C)OC(N)=O.CC(C)CCC(N)=O.NOS.c1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2.C6H13NO.C5H11NO2.H3NOS/c1-2-4-7-6(3-1)8-5-9-7;1-5(2)3-4-6(7)8;1-5(2,3)8-4(6)7;1-2-3/h1-4H,5H2;5H,3-4H2,1-2H3,(H2,7,8);1-3H3,(H2,6,7);3H,1H2
InChIKeyKRACFOUQDRXXEK-UHFFFAOYSA-N
XLogP2.92
TPSA149.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156791517?
The IUPAC name of CID 156791517 (CID 156791517) is not available.
What is the SMILES notation for CID 156791517?
The canonical SMILES for CID 156791517 is CC(C)(C)OC(N)=O.CC(C)CCC(N)=O.NOS.c1ccc2c(c1)OCO2.
What is the InChIKey of CID 156791517?
The InChIKey is KRACFOUQDRXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H13NO.C5H11NO2.H3NOS/c1-2-4-7-6(3-1)8-5-9-7;1-5(2)3-4-6(7)8;1-5(2,3)8-4(6)7;1-2-3/h1-4H,5H2;5H,3-4H2,1-2H3,(H2,7,8);1-3H3,(H2,6,7);3H,1H2.
What are the key properties of CID 156791517?
CID 156791517 has a molecular weight of 419.54 g/mol, XLogP of 2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156791517 is sourced from PubChem (CID 156791517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).