tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate

C12H23NO2S — CID 97176087

IUPACtert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
SMILESC[C@H](S)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2S/c1-9(16)10-5-7-13(8-6-10)11(14)15-12(2,3)4/h9-10,16H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyIRXUDUKFMSMBCX-VIFPVBQESA-N
MW245.39 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate (PubChem CID 97176087) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
PubChem CID97176087
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
SMILESC[C@H](S)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H23NO2S/c1-9(16)10-5-7-13(8-6-10)11(14)15-12(2,3)4/h9-10,16H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyIRXUDUKFMSMBCX-VIFPVBQESA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
CID 142509298
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate
CID 142509299
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
methyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phosphinous acid
CID 142458363
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate (CID 97176087) is tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate is C[C@H](S)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate?
The InChIKey is IRXUDUKFMSMBCX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(16)10-5-7-13(8-6-10)11(14)15-12(2,3)4/h9-10,16H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).