2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid

C10H10N4O4S2 — CID 29070462

IUPAC2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCS(=O)(=O)c1ccc(-n2nnnc2SCC(=O)O)cc1
InChIInChI=1S/C10H10N4O4S2/c1-20(17,18)8-4-2-7(3-5-8)14-10(11-12-13-14)19-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLRKXVKMMPZJMKO-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.24
Rot. Bonds5

About 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 29070462) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID29070462
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Name2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid
SMILESCS(=O)(=O)c1ccc(-n2nnnc2SCC(=O)O)cc1
InChIInChI=1S/C10H10N4O4S2/c1-20(17,18)8-4-2-7(3-5-8)14-10(11-12-13-14)19-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyLRKXVKMMPZJMKO-UHFFFAOYSA-N
XLogP0.24
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
4-[5-(2-ethylsulfonylethylsulfanyl)tetrazol-1-yl]phenol
CID 60801602
1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811
2-[1-(3-bromo-4-cyanophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 112736146
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 18285557

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid (CID 29070462) is 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid is CS(=O)(=O)c1ccc(-n2nnnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is LRKXVKMMPZJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c1-20(17,18)8-4-2-7(3-5-8)14-10(11-12-13-14)19-6-9(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 314.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 29070462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).