(5-methylpyrimidin-2-yl)methanesulfinic acid

C6H8N2O2S — CID 174570494

IUPAC(5-methylpyrimidin-2-yl)methanesulfinic acid
SMILESCc1cnc(CS(=O)O)nc1
InChIInChI=1S/C6H8N2O2S/c1-5-2-7-6(8-3-5)4-11(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyYFVAYKDZZWGOHL-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.51
Rot. Bonds2

About (5-methylpyrimidin-2-yl)methanesulfinic acid

(5-methylpyrimidin-2-yl)methanesulfinic acid (PubChem CID 174570494) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (5-methylpyrimidin-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5-methylpyrimidin-2-yl)methanesulfinic acid
PubChem CID174570494
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(5-methylpyrimidin-2-yl)methanesulfinic acid
SMILESCc1cnc(CS(=O)O)nc1
InChIInChI=1S/C6H8N2O2S/c1-5-2-7-6(8-3-5)4-11(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKeyYFVAYKDZZWGOHL-UHFFFAOYSA-N
XLogP0.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methylpyrimidin-2-yl)methanesulfinate
CID 174570493
(5-methylpyrimidin-2-yl)methanol
CID 23043337
N-[(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 63321145
(6-methyl-2-pyridinyl)methanesulfinic acid
CID 174710175
2-amino-5-methylpyridine-3-sulfinic acid
CID 139269833
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
N-[(5-methylpyrimidin-2-yl)methyl]propan-2-amine
CID 63321476
3-(5-methylpyrimidin-2-yl)propanenitrile
CID 170604964
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
[5-[5-(4-methylphenyl)imidazol-1-yl]-2-pyridinyl]methanesulfinic acid
CID 174657647
(5-methylpyrimidin-2-yl) ethanesulfonate
CID 59306274
prop-1-en-2-yl N-[(5-methylpyrimidin-2-yl)methyl]carbamate
CID 89190546

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrimidin-2-yl)methanesulfinic acid?
The IUPAC name of (5-methylpyrimidin-2-yl)methanesulfinic acid (CID 174570494) is (5-methylpyrimidin-2-yl)methanesulfinic acid.
What is the SMILES notation for (5-methylpyrimidin-2-yl)methanesulfinic acid?
The canonical SMILES for (5-methylpyrimidin-2-yl)methanesulfinic acid is Cc1cnc(CS(=O)O)nc1.
What is the InChIKey of (5-methylpyrimidin-2-yl)methanesulfinic acid?
The InChIKey is YFVAYKDZZWGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-5-2-7-6(8-3-5)4-11(9)10/h2-3H,4H2,1H3,(H,9,10).
What are the key properties of (5-methylpyrimidin-2-yl)methanesulfinic acid?
(5-methylpyrimidin-2-yl)methanesulfinic acid has a molecular weight of 172.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrimidin-2-yl)methanesulfinic acid is sourced from PubChem (CID 174570494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).