(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate

C6H5NO3S — CID 70438142

IUPAC(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(=S)cc[nH]1
InChIInChI=1S/C6H5NO3S/c8-6(9)10-5-3-4(11)1-2-7-5/h1-3H,(H,7,11)(H,8,9)
InChIKeyXJHMMPVZJRJXDY-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.80
Rot. Bonds1

About (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate

(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate (PubChem CID 70438142) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate
PubChem CID70438142
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc(=S)cc[nH]1
InChIInChI=1S/C6H5NO3S/c8-6(9)10-5-3-4(11)1-2-7-5/h1-3H,(H,7,11)(H,8,9)
InChIKeyXJHMMPVZJRJXDY-UHFFFAOYSA-N
XLogP1.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate?
The IUPAC name of (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate (CID 70438142) is (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate?
The canonical SMILES for (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate is O=C(O)Oc1cc(=S)cc[nH]1.
What is the InChIKey of (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate?
The InChIKey is XJHMMPVZJRJXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-6(9)10-5-3-4(11)1-2-7-5/h1-3H,(H,7,11)(H,8,9).
What are the key properties of (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate?
(4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate has a molecular weight of 171.18 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylidene-1H-pyridin-2-yl) hydrogen carbonate is sourced from PubChem (CID 70438142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).