(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C16H11FN4OS — CID 177375599

IUPAC(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-5-7-12(8-6-11)21-16(18-19-20-21)23-14-9-10-3-1-2-4-13(10)15(14)22/h1-8,14H,9H2/t14-/m0/s1
InChIKeyRIVOHTFZSUGMTD-AWEZNQCLSA-N
MW326.36 g/mol
LogP2.70
Rot. Bonds3

About (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 177375599) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID177375599
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C16H11FN4OS/c17-11-5-7-12(8-6-11)21-16(18-19-20-21)23-14-9-10-3-1-2-4-13(10)15(14)22/h1-8,14H,9H2/t14-/m0/s1
InChIKeyRIVOHTFZSUGMTD-AWEZNQCLSA-N
XLogP2.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
4-{5-[(2-methylbenzyl)thio]-1H-tetrazol-1-yl}benzamide
CID 797522
1-(4-Fluorophenyl)-4-(1-naphthalen-1-yltetrazol-5-yl)sulfanylbutan-1-one
CID 2295273
4-[5-[(4-Fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 661053
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-indanone
CID 2810452
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)sulfanylmethyl]-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127040904
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 177375599) is (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is RIVOHTFZSUGMTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11FN4OS/c17-11-5-7-12(8-6-11)21-16(18-19-20-21)23-14-9-10-3-1-2-4-13(10)15(14)22/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 326.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 177375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).