2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

C9H9N5O4S2 — CID 114598465

IUPAC2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJGGLBBGNAYVMSI-UHFFFAOYSA-N
MW315.34 g/mol
LogP-0.29
Rot. Bonds5

About 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 114598465) has the molecular formula C9H9N5O4S2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID114598465
Molecular FormulaC9H9N5O4S2
Molecular Weight315.34 g/mol
Exact Mass315.01
IUPAC Name2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJGGLBBGNAYVMSI-UHFFFAOYSA-N
XLogP-0.29
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574085
2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574091
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 114598457
2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908
2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
CID 80512525
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112
2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
CID 114598476
2-(3-methylsulfonyl-2-pyridinyl)acetic acid
CID 114600213
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 114883022
3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
CID 79630235

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (CID 114598465) is 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is CS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is JGGLBBGNAYVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 315.34 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 114598465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).