(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid

C6H7NO3S2 — CID 175293003

IUPAC(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H7NO3S2/c8-12(9,10)4-5-1-2-6(11)7-3-5/h1-3H,4H2,(H,7,11)(H,8,9,10)
InChIKeyGTSGYODNOLBIAW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.13
Rot. Bonds2

About (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid

(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid (PubChem CID 175293003) has the molecular formula C6H7NO3S2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid
PubChem CID175293003
Molecular FormulaC6H7NO3S2
Molecular Weight205.26 g/mol
Exact Mass204.99
IUPAC Name(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)Cc1ccc(=S)[nH]c1
InChIInChI=1S/C6H7NO3S2/c8-12(9,10)4-5-1-2-6(11)7-3-5/h1-3H,4H2,(H,7,11)(H,8,9,10)
InChIKeyGTSGYODNOLBIAW-UHFFFAOYSA-N
XLogP1.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid?
The IUPAC name of (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid (CID 175293003) is (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid.
What is the SMILES notation for (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid?
The canonical SMILES for (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid is O=S(=O)(O)Cc1ccc(=S)[nH]c1.
What is the InChIKey of (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid?
The InChIKey is GTSGYODNOLBIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S2/c8-12(9,10)4-5-1-2-6(11)7-3-5/h1-3H,4H2,(H,7,11)(H,8,9,10).
What are the key properties of (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid?
(6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid has a molecular weight of 205.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-sulfanylidene-1H-pyridin-3-yl)methanesulfonic acid is sourced from PubChem (CID 175293003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).