(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol

C15H25NO2S — CID 134886866

IUPAC(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
SMILESCCC[C@H](O)[C@H](CCC)S(=O)(=NC)c1ccccc1
InChIInChI=1S/C15H25NO2S/c1-4-9-14(17)15(10-5-2)19(18,16-3)13-11-7-6-8-12-13/h6-8,11-12,14-15,17H,4-5,9-10H2,1-3H3/t14-,15-,19?/m0/s1
InChIKeyHPNSFTTUFZESHO-YIYRCGFGSA-N
MW283.44 g/mol
LogP3.47
Rot. Bonds7

About (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol

(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol (PubChem CID 134886866) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
PubChem CID134886866
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol
SMILESCCC[C@H](O)[C@H](CCC)S(=O)(=NC)c1ccccc1
InChIInChI=1S/C15H25NO2S/c1-4-9-14(17)15(10-5-2)19(18,16-3)13-11-7-6-8-12-13/h6-8,11-12,14-15,17H,4-5,9-10H2,1-3H3/t14-,15-,19?/m0/s1
InChIKeyHPNSFTTUFZESHO-YIYRCGFGSA-N
XLogP3.47
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol?
The IUPAC name of (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol (CID 134886866) is (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol.
What is the SMILES notation for (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol?
The canonical SMILES for (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol is CCC[C@H](O)[C@H](CCC)S(=O)(=NC)c1ccccc1.
What is the InChIKey of (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol?
The InChIKey is HPNSFTTUFZESHO-YIYRCGFGSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-9-14(17)15(10-5-2)19(18,16-3)13-11-7-6-8-12-13/h6-8,11-12,14-15,17H,4-5,9-10H2,1-3H3/t14-,15-,19?/m0/s1.
What are the key properties of (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol?
(4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol has a molecular weight of 283.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(N-methyl-S-phenylsulfonimidoyl)octan-4-ol is sourced from PubChem (CID 134886866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).