tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate

C10H19NO3S — CID 15035855

IUPACtert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC(O)C1
InChIInChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-4-5-15-7-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyFICQZWSWLRFLBC-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.33
Rot. Bonds

About tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate

tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate (PubChem CID 15035855) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate
PubChem CID15035855
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCC(O)C1
InChIInChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-4-5-15-7-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyFICQZWSWLRFLBC-UHFFFAOYSA-N
XLogP1.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate (CID 15035855) is tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCSCC(O)C1.
What is the InChIKey of tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate?
The InChIKey is FICQZWSWLRFLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-10(2,3)14-9(13)11-4-5-15-7-8(12)6-11/h8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate?
tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate has a molecular weight of 233.33 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 15035855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).