tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate

C10H18N2O2S — CID 151672294

IUPACtert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1SN
InChIInChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)15-11/h4,6,8H,5,7,11H2,1-3H3
InChIKeyQYUSLNASBDZXRR-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 151672294) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID151672294
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Nametert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=CC1SN
InChIInChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)15-11/h4,6,8H,5,7,11H2,1-3H3
InChIKeyQYUSLNASBDZXRR-UHFFFAOYSA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 6-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 14868063
tert-butyl 6-trimethylsilyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153326433
tert-butyl 3-amino-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 175203709
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl 6-(5-acetylpyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154635745
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 118638593
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 151672294) is tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=CC1SN.
What is the InChIKey of tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QYUSLNASBDZXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)15-11/h4,6,8H,5,7,11H2,1-3H3.
What are the key properties of tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 151672294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).