2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide

C14H21NO2S2 — CID 101494836

IUPAC2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(CSc2ccccc2)COC1
InChIInChI=1S/C14H21NO2S2/c1-13(2,3)19(16)15-14(9-17-10-14)11-18-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyXJQTYWBHYFRBBX-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.60
Rot. Bonds5

About 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide

2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide (PubChem CID 101494836) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide
PubChem CID101494836
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(CSc2ccccc2)COC1
InChIInChI=1S/C14H21NO2S2/c1-13(2,3)19(16)15-14(9-17-10-14)11-18-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyXJQTYWBHYFRBBX-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(3-pyrimidin-2-yloxetan-3-yl)propane-2-sulfinamide
CID 67958161
2-methyl-N-[3-(4-methylsulfanylpyrimidin-2-yl)oxetan-3-yl]propane-2-sulfinamide
CID 166160366
N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 86673868
2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
CID 169025877
(S)-N-[1-[2-[[(S)-tert-butylsulfinyl]amino]naphthalen-1-yl]naphthalen-2-yl]-2-methylpropane-2-sulfinamide
CID 163788130
(S)-N-(3-cyanooxetan-3-yl)-2-methylpropane-2-sulfinamide
CID 124585701
3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one
CID 11014489
N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 130407805
N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211942
N-[(1S)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211943
benzyl N-[[(2S)-2-(phenylsulfanylmethyl)oxiran-2-yl]methyl]carbamate
CID 90901736
2-phenyl-2-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15417317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide (CID 101494836) is 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide is CC(C)(C)S(=O)NC1(CSc2ccccc2)COC1.
What is the InChIKey of 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide?
The InChIKey is XJQTYWBHYFRBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-13(2,3)19(16)15-14(9-17-10-14)11-18-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3.
What are the key properties of 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide?
2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide has a molecular weight of 299.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 101494836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).