(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

C15H12N4O2S — CID 40555263

IUPAC(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4O2S/c20-14(21)13(11-7-3-1-4-8-11)22-15-16-17-18-19(15)12-9-5-2-6-10-12/h1-10,13H,(H,20,21)/t13-/m1/s1
InChIKeyXRLMZQGGWGSOIB-CYBMUJFWSA-N
MW312.35 g/mol
LogP2.58
Rot. Bonds5

About (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (PubChem CID 40555263) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
PubChem CID40555263
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4O2S/c20-14(21)13(11-7-3-1-4-8-11)22-15-16-17-18-19(15)12-9-5-2-6-10-12/h1-10,13H,(H,20,21)/t13-/m1/s1
InChIKeyXRLMZQGGWGSOIB-CYBMUJFWSA-N
XLogP2.58
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51299112
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2S)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 40910484
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
(2S)-N-(3-acetylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2430883
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
(2S)-N-cyclopropyl-2-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8915841
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 41134175

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The IUPAC name of (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (CID 40555263) is (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is O=C(O)[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The InChIKey is XRLMZQGGWGSOIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-14(21)13(11-7-3-1-4-8-11)22-15-16-17-18-19(15)12-9-5-2-6-10-12/h1-10,13H,(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid has a molecular weight of 312.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 40555263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).