1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole

C22H22N8S3 — CID 100890204

IUPAC1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
SMILESc1ccc(-n2nnnc2S[C@H]2CC[C@@H]3S[C@@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C22H22N8S3/c1-3-7-15(8-4-1)29-21(23-25-27-29)32-19-13-11-18-20(14-12-17(19)31-18)33-22-24-26-28-30(22)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19+,20-
InChIKeyVMRLHDCNFOYACF-JVSBHGNQSA-N
MW494.68 g/mol
LogP4.32
Rot. Bonds6

About 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole

1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole (PubChem CID 100890204) has the molecular formula C22H22N8S3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole.

Molecular Properties

Compound Name1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
PubChem CID100890204
Molecular FormulaC22H22N8S3
Molecular Weight494.68 g/mol
Exact Mass494.11
IUPAC Name1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole
SMILESc1ccc(-n2nnnc2S[C@H]2CC[C@@H]3S[C@@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C22H22N8S3/c1-3-7-15(8-4-1)29-21(23-25-27-29)32-19-13-11-18-20(14-12-17(19)31-18)33-22-24-26-28-30(22)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19+,20-
InChIKeyVMRLHDCNFOYACF-JVSBHGNQSA-N
XLogP4.32
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole with MolForge

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Related Compounds

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2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
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(3S)-1-(oxan-4-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole?
The IUPAC name of 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) is 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole.
What is the SMILES notation for 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole?
The canonical SMILES for 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole is c1ccc(-n2nnnc2S[C@H]2CC[C@@H]3S[C@@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole?
The InChIKey is VMRLHDCNFOYACF-JVSBHGNQSA-N. The full InChI is InChI=1S/C22H22N8S3/c1-3-7-15(8-4-1)29-21(23-25-27-29)32-19-13-11-18-20(14-12-17(19)31-18)33-22-24-26-28-30(22)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19+,20-.
What are the key properties of 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole?
1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole has a molecular weight of 494.68 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[[(1S,2R,5R,6S)-6-(1-phenyltetrazol-5-yl)sulfanyl-9-thiabicyclo[3.3.1]nonan-2-yl]sulfanyl]tetrazole is sourced from PubChem (CID 100890204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).