(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine

C15H23NO2S — CID 97103634

IUPAC(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
SMILESCc1ccccc1C[C@H](C)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C15H23NO2S/c1-12-6-3-4-7-14(12)10-13(2)16-11-15-8-5-9-19(15,17)18/h3-4,6-7,13,15-16H,5,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyTVTFUPWLCJBVOX-DZGCQCFKSA-N
MW281.42 g/mol
LogP2.09
Rot. Bonds5

About (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine

(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine (PubChem CID 97103634) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
PubChem CID97103634
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
SMILESCc1ccccc1C[C@H](C)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C15H23NO2S/c1-12-6-3-4-7-14(12)10-13(2)16-11-15-8-5-9-19(15,17)18/h3-4,6-7,13,15-16H,5,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyTVTFUPWLCJBVOX-DZGCQCFKSA-N
XLogP2.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine
CID 107131856
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 71916218
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 81039564
N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide
CID 75471432
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81039643
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
(1R)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-fluorophenyl)propan-1-amine
CID 99717553
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine?
The IUPAC name of (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine (CID 97103634) is (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine?
The canonical SMILES for (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine is Cc1ccccc1C[C@H](C)NC[C@H]1CCCS1(=O)=O.
What is the InChIKey of (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine?
The InChIKey is TVTFUPWLCJBVOX-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12-6-3-4-7-14(12)10-13(2)16-11-15-8-5-9-19(15,17)18/h3-4,6-7,13,15-16H,5,8-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine?
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine is sourced from PubChem (CID 97103634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).