N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide

C13H29NO2S — CID 53487522

IUPACN-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-8-10(9-11(15)12(2,3)4)14-17(16)13(5,6)7/h10-11,14-15H,8-9H2,1-7H3/t10-,11+,17?/m1/s1
InChIKeyXJRYGBPTKNRYDP-XIPGDYJZSA-N
MW263.45 g/mol
LogP2.61
Rot. Bonds5

About N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide

N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 53487522) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID53487522
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC NameN-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-8-10(9-11(15)12(2,3)4)14-17(16)13(5,6)7/h10-11,14-15H,8-9H2,1-7H3/t10-,11+,17?/m1/s1
InChIKeyXJRYGBPTKNRYDP-XIPGDYJZSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (CID 53487522) is N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is CC[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is XJRYGBPTKNRYDP-XIPGDYJZSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-8-10(9-11(15)12(2,3)4)14-17(16)13(5,6)7/h10-11,14-15H,8-9H2,1-7H3/t10-,11+,17?/m1/s1.
What are the key properties of N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 263.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-hydroxy-6,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53487522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).