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

C13H29NO2S — CID 53487464

IUPACN-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@H](C[C@H](O)C(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-9(2)11(8-12(15)10(3)4)14-17(16)13(5,6)7/h9-12,14-15H,8H2,1-7H3/t11-,12-,17?/m0/s1
InChIKeyCAFUEZLRFNSVDM-FAGLKTCQSA-N
MW263.45 g/mol
LogP2.47
Rot. Bonds6

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

N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 53487464) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID53487464
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC NameN-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@H](C[C@H](O)C(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C13H29NO2S/c1-9(2)11(8-12(15)10(3)4)14-17(16)13(5,6)7/h9-12,14-15H,8H2,1-7H3/t11-,12-,17?/m0/s1
InChIKeyCAFUEZLRFNSVDM-FAGLKTCQSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (CID 53487464) is N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)[C@H](C[C@H](O)C(C)C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is CAFUEZLRFNSVDM-FAGLKTCQSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-9(2)11(8-12(15)10(3)4)14-17(16)13(5,6)7/h9-12,14-15H,8H2,1-7H3/t11-,12-,17?/m0/s1.
What are the key properties of N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 263.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-hydroxy-2,6-dimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53487464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).