[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol

C12H15NO3S — CID 51360539

IUPAC[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol
SMILESCc1cccc(CN2[C@H](CO)C=CS2(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-10-3-2-4-11(7-10)8-13-12(9-14)5-6-17(13,15)16/h2-7,12,14H,8-9H2,1H3/t12-/m0/s1
InChIKeySZMZKNXEJKATKJ-LBPRGKRZSA-N
MW253.32 g/mol
LogP1.02
Rot. Bonds3

About [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol

[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol (PubChem CID 51360539) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol
PubChem CID51360539
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol
SMILESCc1cccc(CN2[C@H](CO)C=CS2(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-10-3-2-4-11(7-10)8-13-12(9-14)5-6-17(13,15)16/h2-7,12,14H,8-9H2,1H3/t12-/m0/s1
InChIKeySZMZKNXEJKATKJ-LBPRGKRZSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]ethenesulfonamide
CID 44142174
[(3S)-2-[(4-bromophenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol
CID 51360542
N-cyclopropyl-N-(2-hydroxyethyl)-1-(3-methylphenyl)methanesulfonamide
CID 75387068
3-[3-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorophenyl]prop-2-yn-1-ol
CID 61526342
4-[3-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-4-fluorophenyl]but-3-yn-1-ol
CID 61526505
3-[5-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 61540076
4-[5-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]but-3-yn-1-ol
CID 61540078
N-benzyl-1,1-difluoro-N-(2-hydroxyethyl)methanesulfonamide
CID 62115109
N-[1-(2-fluorophenyl)ethyl]-4-hydroxy-N-methylbutane-1-sulfonamide
CID 65740108
N-[1-(2-fluorophenyl)ethyl]-3-hydroxy-N-methylpropane-1-sulfonamide
CID 65740109
N-[1-(2-fluorophenyl)ethyl]-1-hydroxy-N-methylpropane-2-sulfonamide
CID 65740499
N-[1-(2-fluorophenyl)ethyl]-2-hydroxy-N-methylethanesulfonamide
CID 65740692

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol?
The IUPAC name of [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol (CID 51360539) is [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol.
What is the SMILES notation for [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol?
The canonical SMILES for [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol is Cc1cccc(CN2[C@H](CO)C=CS2(=O)=O)c1.
What is the InChIKey of [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol?
The InChIKey is SZMZKNXEJKATKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10-3-2-4-11(7-10)8-13-12(9-14)5-6-17(13,15)16/h2-7,12,14H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol?
[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol has a molecular weight of 253.32 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methanol is sourced from PubChem (CID 51360539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).