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

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Related Compounds

tert-Butyl 6-hydroxy-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 19980857
Tert-butyl 1,4-thiazepane-4-carboxylate
CID 23061877
[3-(2-Hydroxy-ethylsulfanyl)-propyl]-methyl-carbamic acid tert-butyl ester
CID 86633788
tert-butyl (2R)-2-[(1S)-1-hydroxypropyl]-1,3-thiazolidine-3-carboxylate
CID 11253657
tert-butyl N-(2-hydroxypropyl)-N-(thietan-3-yl)carbamate
CID 84018663
tert-butyl (2S)-2-[(1R)-1-hydroxypropyl]-1,3-thiazolidine-3-carboxylate
CID 101347872
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-1,3-thiazolidine-3-carboxylate
CID 101347873
tert-butyl (2S)-2-[(1S)-1-hydroxypropyl]-1,3-thiazolidine-3-carboxylate
CID 101347874
Propan-2-yl 7,7-dimethyl-1,4-thiazepane-4-carboxylate
CID 107454389
Propan-2-yl 1,4-thiazepane-4-carboxylate
CID 116654518
tert-butyl (3R,4R)-3-(ethylsulfanyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126847600
tert-butyl (3R,4R)-3-hydroxy-4-(propan-2-ylsulfanyl)pyrrolidine-1-carboxylate
CID 126847609

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).