(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

C21H24N4O3S — CID 127038197

IUPAC(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H24N4O3S/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-29(27,28)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3/t16-,21+/m1/s1
InChIKeyPTKWYDOYOPYBTE-IERDGZPVSA-N
MW412.52 g/mol
LogP2.94
Rot. Bonds5

About (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one

(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 127038197) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
PubChem CID127038197
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H24N4O3S/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-29(27,28)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3/t16-,21+/m1/s1
InChIKeyPTKWYDOYOPYBTE-IERDGZPVSA-N
XLogP2.94
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127040904
1-Cyclohexyl-4-(1-phenyl-5-tetrazolyl)thio-1-butanone
CID 133363
1-(4-Fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfonylethanone
CID 16064539
3-Ethyl-5-(4-fluorophenyl)-5-oxo-4-(1-phenyltetrazol-5-yl)sulfonylpentanal
CID 135006527
Cambridge id 5925937
CID 877375
1-(3,4-dimethylphenyl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone
CID 972370
4-[1-(3-Methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
CID 2086780
1-[3-(5-Methylsulfonyltetrazol-1-yl)phenyl]ethanone
CID 971570
1-([1,1'-biphenyl]-4-yl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone
CID 1180767
5,5-dimethyl-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-2-cyclohexen-1-one
CID 736769
1-phenyl-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propan-1-one
CID 21826927

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (CID 127038197) is (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.
What is the SMILES notation for (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is CC(C)C1=CC[C@H](CS(=O)(=O)c2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is PTKWYDOYOPYBTE-IERDGZPVSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-29(27,28)20-22-23-24-25(20)17-6-4-3-5-7-17/h3-7,9-10,12,15-16H,8,11,13-14H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 412.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).