(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine

C13H19NO2S — CID 42563839

IUPAC(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine
SMILESCN(C)[C@@]1(c2ccccc2)CS(=O)(=O)C1(C)C
InChIInChI=1S/C13H19NO2S/c1-12(2)13(14(3)4,10-17(12,15)16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t13-/m1/s1
InChIKeyCIOUANFPIMXUJW-CYBMUJFWSA-N
MW253.37 g/mol
LogP1.65
Rot. Bonds2

About (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine

(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine (PubChem CID 42563839) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine.

Molecular Properties

Compound Name(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine
PubChem CID42563839
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine
SMILESCN(C)[C@@]1(c2ccccc2)CS(=O)(=O)C1(C)C
InChIInChI=1S/C13H19NO2S/c1-12(2)13(14(3)4,10-17(12,15)16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t13-/m1/s1
InChIKeyCIOUANFPIMXUJW-CYBMUJFWSA-N
XLogP1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine?
The IUPAC name of (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine (CID 42563839) is (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine.
What is the SMILES notation for (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine?
The canonical SMILES for (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine is CN(C)[C@@]1(c2ccccc2)CS(=O)(=O)C1(C)C.
What is the InChIKey of (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine?
The InChIKey is CIOUANFPIMXUJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-12(2)13(14(3)4,10-17(12,15)16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t13-/m1/s1.
What are the key properties of (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine?
(3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine has a molecular weight of 253.37 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,2,2-tetramethyl-1,1-dioxo-3-phenylthietan-3-amine is sourced from PubChem (CID 42563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).