[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride

C7H9ClN2O2S — CID 3021537

IUPAC[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride
SMILESCl.NC(=O)OC(S)c1ccccn1
InChIInChI=1S/C7H8N2O2S.ClH/c8-7(10)11-6(12)5-3-1-2-4-9-5;/h1-4,6,12H,(H2,8,10);1H
InChIKeySXLLDHSYEVKPRX-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.53
Rot. Bonds2

About [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride

[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride (PubChem CID 3021537) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride.

Molecular Properties

Compound Name[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride
PubChem CID3021537
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride
SMILESCl.NC(=O)OC(S)c1ccccn1
InChIInChI=1S/C7H8N2O2S.ClH/c8-7(10)11-6(12)5-3-1-2-4-9-5;/h1-4,6,12H,(H2,8,10);1H
InChIKeySXLLDHSYEVKPRX-UHFFFAOYSA-N
XLogP1.53
TPSA65.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1,2-oxazol-3-yl(sulfanyl)methyl] carbamate
CID 88739789
(3-hydroxy-2-pyridin-2-ylpropyl) carbamate
CID 10420201
2,2-dipyridin-2-ylethanethioamide
CID 3035355
2,3-dihydroxy-3-pyridin-2-ylpropanamide
CID 171867575
2-(2-methylpropylsulfanyl)-2-pyridin-2-ylacetamide
CID 21151398
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
3,3,3-trifluoro-2-pyridin-2-ylpropanamide
CID 174447442
[(1S)-1-pyridin-2-ylethyl] 4-carbamoylbenzoate
CID 95908447
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
2-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide;dihydrochloride
CID 21151060
2-(methylamino)-2-pyridin-2-ylacetamide
CID 82111263
2,4-dipyridin-2-ylpentan-3-one
CID 141048798

Frequently Asked Questions

What is the IUPAC name of [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride?
The IUPAC name of [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride (CID 3021537) is [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride.
What is the SMILES notation for [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride?
The canonical SMILES for [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride is Cl.NC(=O)OC(S)c1ccccn1.
What is the InChIKey of [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride?
The InChIKey is SXLLDHSYEVKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S.ClH/c8-7(10)11-6(12)5-3-1-2-4-9-5;/h1-4,6,12H,(H2,8,10);1H.
What are the key properties of [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride?
[pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride has a molecular weight of 220.68 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [pyridin-2-yl(sulfanyl)methyl] carbamate;hydrochloride is sourced from PubChem (CID 3021537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).