tert-butyl 1,2,5-thiadiazepane-5-carboxylate

C9H18N2O2S — CID 91103510

IUPACtert-butyl 1,2,5-thiadiazepane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNSCC1
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-5-4-10-14-7-6-11/h10H,4-7H2,1-3H3
InChIKeyYILNVWDVVRSURY-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.47
Rot. Bonds

About tert-butyl 1,2,5-thiadiazepane-5-carboxylate

tert-butyl 1,2,5-thiadiazepane-5-carboxylate (PubChem CID 91103510) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is tert-butyl 1,2,5-thiadiazepane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,5-thiadiazepane-5-carboxylate
PubChem CID91103510
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 1,2,5-thiadiazepane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNSCC1
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-5-4-10-14-7-6-11/h10H,4-7H2,1-3H3
InChIKeyYILNVWDVVRSURY-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,5-thiadiazepane-5-carboxylate?
The IUPAC name of tert-butyl 1,2,5-thiadiazepane-5-carboxylate (CID 91103510) is tert-butyl 1,2,5-thiadiazepane-5-carboxylate.
What is the SMILES notation for tert-butyl 1,2,5-thiadiazepane-5-carboxylate?
The canonical SMILES for tert-butyl 1,2,5-thiadiazepane-5-carboxylate is CC(C)(C)OC(=O)N1CCNSCC1.
What is the InChIKey of tert-butyl 1,2,5-thiadiazepane-5-carboxylate?
The InChIKey is YILNVWDVVRSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-5-4-10-14-7-6-11/h10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1,2,5-thiadiazepane-5-carboxylate?
tert-butyl 1,2,5-thiadiazepane-5-carboxylate has a molecular weight of 218.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,5-thiadiazepane-5-carboxylate is sourced from PubChem (CID 91103510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).