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

C21H24N4OS — CID 127040904

IUPAC(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CSc2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H24N4OS/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-27-20-22-23-24-25(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
InChIKeyXJXOCDGNQFHCDT-IERDGZPVSA-N
MW380.52 g/mol
LogP4.26
Rot. Bonds5

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

(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (PubChem CID 127040904) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
PubChem CID127040904
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
SMILESCC(C)C1=CC[C@H](CSc2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C21H24N4OS/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-27-20-22-23-24-25(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
InChIKeyXJXOCDGNQFHCDT-IERDGZPVSA-N
XLogP4.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-({1-[4-(dimethylamino)phenyl]-1H-1,2,3,4-tetraazol-5-yl}thio)indan-1-one
CID 2809803
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127038197
(2S)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375597
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375598
(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375599
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375602
1-Cyclohexyl-4-(1-phenyl-5-tetrazolyl)thio-1-butanone
CID 133363
S-(1-phenyl-1H-tetrazol-5-yl) 4-methylbenzenecarbothioate
CID 737534

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The IUPAC name of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one (CID 127040904) is (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-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)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The canonical SMILES for (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is CC(C)C1=CC[C@H](CSc2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2.
What is the InChIKey of (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
The InChIKey is XJXOCDGNQFHCDT-IERDGZPVSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-15(2)19-9-8-16(21(19)12-10-18(26)11-13-21)14-27-20-22-23-24-25(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)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one?
(1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one has a molecular weight of 380.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one is sourced from PubChem (CID 127040904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).