tert-butyl 1,4-thiazepane-4-carboxylate

C10H19NO2S — CID 23061877

IUPACtert-butyl 1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCSCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3
InChIKeyVUELQIDTQYRGJJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.36
Rot. Bonds

About tert-butyl 1,4-thiazepane-4-carboxylate

tert-butyl 1,4-thiazepane-4-carboxylate (PubChem CID 23061877) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is tert-butyl 1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-thiazepane-4-carboxylate
PubChem CID23061877
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Nametert-butyl 1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCSCC1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3
InChIKeyVUELQIDTQYRGJJ-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 1,4-thiazepane-4-carboxylate (CID 23061877) is tert-butyl 1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCSCC1.
What is the InChIKey of tert-butyl 1,4-thiazepane-4-carboxylate?
The InChIKey is VUELQIDTQYRGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-5-4-7-14-8-6-11/h4-8H2,1-3H3.
What are the key properties of tert-butyl 1,4-thiazepane-4-carboxylate?
tert-butyl 1,4-thiazepane-4-carboxylate has a molecular weight of 217.33 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 23061877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).