(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one

C15H20N4OS — CID 27139260

IUPAC(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nnnn2C(C)C)cc1C
InChIInChI=1S/C15H20N4OS/c1-9(2)19-15(16-17-18-19)21-12(5)14(20)13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3/t12-/m1/s1
InChIKeyDIEKHFKTQNGAHM-GFCCVEGCSA-N
MW304.42 g/mol
LogP3.23
Rot. Bonds5

About (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one

(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 27139260) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID27139260
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nnnn2C(C)C)cc1C
InChIInChI=1S/C15H20N4OS/c1-9(2)19-15(16-17-18-19)21-12(5)14(20)13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3/t12-/m1/s1
InChIKeyDIEKHFKTQNGAHM-GFCCVEGCSA-N
XLogP3.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 8021932
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 8723995
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
tert-butyl (2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanoate
CID 129370778
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one (CID 27139260) is (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one is Cc1ccc(C(=O)[C@@H](C)Sc2nnnn2C(C)C)cc1C.
What is the InChIKey of (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is DIEKHFKTQNGAHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9(2)19-15(16-17-18-19)21-12(5)14(20)13-7-6-10(3)11(4)8-13/h6-9,12H,1-5H3/t12-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one?
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 304.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 27139260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).