tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate

C10H16N2O2S — CID 151561633

IUPACtert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1C=CC=CC1S
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)14-9(13)11-12-7-5-4-6-8(12)15/h4-8,15H,1-3H3,(H,11,13)
InChIKeyQCOWCKFQUHBLRO-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate

tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate (PubChem CID 151561633) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate
PubChem CID151561633
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nametert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1C=CC=CC1S
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)14-9(13)11-12-7-5-4-6-8(12)15/h4-8,15H,1-3H3,(H,11,13)
InChIKeyQCOWCKFQUHBLRO-UHFFFAOYSA-N
XLogP2.07
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate?
The IUPAC name of tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate (CID 151561633) is tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate is CC(C)(C)OC(=O)NN1C=CC=CC1S.
What is the InChIKey of tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate?
The InChIKey is QCOWCKFQUHBLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-10(2,3)14-9(13)11-12-7-5-4-6-8(12)15/h4-8,15H,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate?
tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate has a molecular weight of 228.32 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-sulfanyl-2H-pyridin-1-yl)carbamate is sourced from PubChem (CID 151561633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).