pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate

C7H8N2O2S2 — CID 91115950

IUPACpyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
SMILESO=C(OCc1ccccn1)N(S)S
InChIInChI=1S/C7H8N2O2S2/c10-7(9(12)13)11-5-6-3-1-2-4-8-6/h1-4,12-13H,5H2
InChIKeyZQSTVJKYAGBFTL-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.71
Rot. Bonds2

About pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate

pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate (PubChem CID 91115950) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
PubChem CID91115950
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC Namepyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate
SMILESO=C(OCc1ccccn1)N(S)S
InChIInChI=1S/C7H8N2O2S2/c10-7(9(12)13)11-5-6-3-1-2-4-8-6/h1-4,12-13H,5H2
InChIKeyZQSTVJKYAGBFTL-UHFFFAOYSA-N
XLogP1.71
TPSA42.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-(pyridin-2-ylmethoxy)propanamide
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pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl 2-cyanoacetate
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bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate (CID 91115950) is pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate is O=C(OCc1ccccn1)N(S)S.
What is the InChIKey of pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate?
The InChIKey is ZQSTVJKYAGBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c10-7(9(12)13)11-5-6-3-1-2-4-8-6/h1-4,12-13H,5H2.
What are the key properties of pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate?
pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate has a molecular weight of 216.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 91115950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).