2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid

C12H12N4O2S — CID 80996667

IUPAC2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H12N4O2S/c17-11(18)9-6-7-10(9)19-12-13-14-15-16(12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyKHRDMCPPJKBMGM-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.62
Rot. Bonds4

About 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid

2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 80996667) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID80996667
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C12H12N4O2S/c17-11(18)9-6-7-10(9)19-12-13-14-15-16(12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyKHRDMCPPJKBMGM-UHFFFAOYSA-N
XLogP1.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
CID 100890204
[2-(1-phenyltetrazol-5-yl)sulfanylcyclopentyl]methanamine
CID 43530629
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
(NE)-N-[(1S,3R,4S)-3-(1-phenyltetrazol-5-yl)sulfanyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 98156294
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
carbonic acid;(1-phenyltetrazol-5-yl)sulfanylmethanethioic S-acid
CID 159162962
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
(3S)-1-benzoyl-3-(1-phenyltetrazol-5-yl)sulfanylazepan-2-one
CID 2312396
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465454
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465456
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid (CID 80996667) is 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1CCC1Sc1nnnn1-c1ccccc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is KHRDMCPPJKBMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c17-11(18)9-6-7-10(9)19-12-13-14-15-16(12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18).
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid?
2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).