(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

C16H20N2OS — CID 40608607

IUPAC(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@H](C)Sc2nccn2C)cc1C
InChIInChI=1S/C16H20N2OS/c1-10-8-12(3)14(9-11(10)2)15(19)13(4)20-16-17-6-7-18(16)5/h6-9,13H,1-5H3/t13-/m0/s1
InChIKeyTVLTXPXYXCBPIC-ZDUSSCGKSA-N
MW288.42 g/mol
LogP3.71
Rot. Bonds4

About (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 40608607) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID40608607
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@H](C)Sc2nccn2C)cc1C
InChIInChI=1S/C16H20N2OS/c1-10-8-12(3)14(9-11(10)2)15(19)13(4)20-16-17-6-7-18(16)5/h6-9,13H,1-5H3/t13-/m0/s1
InChIKeyTVLTXPXYXCBPIC-ZDUSSCGKSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 8021932
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
2-pyridin-2-ylsulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 75850905
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 55517155
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
N-(5-amino-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 43187425
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 40608607) is (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)[C@H](C)Sc2nccn2C)cc1C.
What is the InChIKey of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is TVLTXPXYXCBPIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-10-8-12(3)14(9-11(10)2)15(19)13(4)20-16-17-6-7-18(16)5/h6-9,13H,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 288.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 40608607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).