2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

C9H6F2N4O2S — CID 81218371

IUPAC2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C9H6F2N4O2S/c10-9(11,7(16)17)18-8-12-13-14-15(8)6-4-2-1-3-5-6/h1-5H,(H,16,17)
InChIKeyYLHWGADORHPJSF-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.43
Rot. Bonds4

About 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid

2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (PubChem CID 81218371) has the molecular formula C9H6F2N4O2S and a molecular weight of 272.24 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
PubChem CID81218371
Molecular FormulaC9H6F2N4O2S
Molecular Weight272.24 g/mol
Exact Mass272.02
IUPAC Name2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
SMILESO=C(O)C(F)(F)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C9H6F2N4O2S/c10-9(11,7(16)17)18-8-12-13-14-15(8)6-4-2-1-3-5-6/h1-5H,(H,16,17)
InChIKeyYLHWGADORHPJSF-UHFFFAOYSA-N
XLogP1.43
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
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2-(1-phenyltetrazol-5-yl)sulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 70102191
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
CID 6927307
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-difluoroacetic acid
CID 81217649
(NE)-N-[2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropylidene]hydroxylamine
CID 10336443
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid (CID 81218371) is 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is O=C(O)C(F)(F)Sc1nnnn1-c1ccccc1.
What is the InChIKey of 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
The InChIKey is YLHWGADORHPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O2S/c10-9(11,7(16)17)18-8-12-13-14-15(8)6-4-2-1-3-5-6/h1-5H,(H,16,17).
What are the key properties of 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid?
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid has a molecular weight of 272.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 81218371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).