(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H22N4OS — CID 7877902

IUPAC(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N4OS/c1-12-6-7-14(3)18(10-12)24-20(21-22-23-24)26-16(5)19(25)17-9-8-13(2)15(4)11-17/h6-11,16H,1-5H3/t16-/m0/s1
InChIKeyLNHDAGFUJXMOKJ-INIZCTEOSA-N
MW366.49 g/mol
LogP4.26
Rot. Bonds5

About (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 7877902) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID7877902
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H22N4OS/c1-12-6-7-14(3)18(10-12)24-20(21-22-23-24)26-16(5)19(25)17-9-8-13(2)15(4)11-17/h6-11,16H,1-5H3/t16-/m0/s1
InChIKeyLNHDAGFUJXMOKJ-INIZCTEOSA-N
XLogP4.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 18207981
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7878048
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7877974
1-(4-ethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 5134559
(2R)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(1H-indol-3-yl)propan-1-one
CID 7877799
(2S)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877912
(2S)-N-(2,6-difluorophenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9494023
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 7877902) is (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1ccc(C)c(-n2nnnc2S[C@@H](C)C(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is LNHDAGFUJXMOKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-12-6-7-14(3)18(10-12)24-20(21-22-23-24)26-16(5)19(25)17-9-8-13(2)15(4)11-17/h6-11,16H,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 366.49 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 (2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 7877902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).