(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C23H20N4OS — CID 7865405

IUPAC(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4OS/c1-16-8-12-18(13-9-16)21(28)22(19-14-10-17(2)11-15-19)29-23-24-25-26-27(23)20-6-4-3-5-7-20/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyUMUYIIFRHFCKPK-QFIPXVFZSA-N
MW400.51 g/mol
LogP5.00
Rot. Bonds6

About (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 7865405) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID7865405
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20N4OS/c1-16-8-12-18(13-9-16)21(28)22(19-14-10-17(2)11-15-19)29-23-24-25-26-27(23)20-6-4-3-5-7-20/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyUMUYIIFRHFCKPK-QFIPXVFZSA-N
XLogP5.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2883326
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2R)-1-(4-ethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407742
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 7865405) is (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1ccc(C(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is UMUYIIFRHFCKPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-16-8-12-18(13-9-16)21(28)22(19-14-10-17(2)11-15-19)29-23-24-25-26-27(23)20-6-4-3-5-7-20/h3-15,22H,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 400.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 7865405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).