(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine

C11H15NO2S — CID 7138749

IUPAC(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine
SMILESCN[C@@H]1CS(=O)(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-12-11-8-15(13,14)7-10(11)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyHZXZFHAKTGWFGM-WDEREUQCSA-N
MW225.31 g/mol
LogP0.79
Rot. Bonds2

About (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine

(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine (PubChem CID 7138749) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine
PubChem CID7138749
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine
SMILESCN[C@@H]1CS(=O)(=O)C[C@H]1c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-12-11-8-15(13,14)7-10(11)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyHZXZFHAKTGWFGM-WDEREUQCSA-N
XLogP0.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine?
The IUPAC name of (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine (CID 7138749) is (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine.
What is the SMILES notation for (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine?
The canonical SMILES for (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine is CN[C@@H]1CS(=O)(=O)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine?
The InChIKey is HZXZFHAKTGWFGM-WDEREUQCSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-12-11-8-15(13,14)7-10(11)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine?
(3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine has a molecular weight of 225.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-1,1-dioxo-4-phenylthiolan-3-amine is sourced from PubChem (CID 7138749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).