5-(benzylamino)pentane-2-sulfinate

C12H18NO2S- — CID 57235644

IUPAC5-(benzylamino)pentane-2-sulfinate
SMILESCC(CCCNCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C12H19NO2S/c1-11(16(14)15)6-5-9-13-10-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,14,15)/p-1
InChIKeyOKOSOIAVEGJQQF-UHFFFAOYSA-M
MW240.35 g/mol
LogP1.82
Rot. Bonds7

About 5-(benzylamino)pentane-2-sulfinate

5-(benzylamino)pentane-2-sulfinate (PubChem CID 57235644) has the molecular formula C12H18NO2S- and a molecular weight of 240.35 g/mol. Its IUPAC name is 5-(benzylamino)pentane-2-sulfinate.

Molecular Properties

Compound Name5-(benzylamino)pentane-2-sulfinate
PubChem CID57235644
Molecular FormulaC12H18NO2S-
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name5-(benzylamino)pentane-2-sulfinate
SMILESCC(CCCNCc1ccccc1)S(=O)[O-]
InChIInChI=1S/C12H19NO2S/c1-11(16(14)15)6-5-9-13-10-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,14,15)/p-1
InChIKeyOKOSOIAVEGJQQF-UHFFFAOYSA-M
XLogP1.82
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-1-phenylbutane-1,4-diamine
CID 55204537
N-benzyl-N'-propan-2-ylpropane-1,3-diamine
CID 61150632
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
azane;N-benzylbutan-1-amine
CID 175388745
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
1-[5-(benzylamino)pentylamino]ethanol
CID 23217639
[6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
CID 18942945
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)pentane-2-sulfinate?
The IUPAC name of 5-(benzylamino)pentane-2-sulfinate (CID 57235644) is 5-(benzylamino)pentane-2-sulfinate.
What is the SMILES notation for 5-(benzylamino)pentane-2-sulfinate?
The canonical SMILES for 5-(benzylamino)pentane-2-sulfinate is CC(CCCNCc1ccccc1)S(=O)[O-].
What is the InChIKey of 5-(benzylamino)pentane-2-sulfinate?
The InChIKey is OKOSOIAVEGJQQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO2S/c1-11(16(14)15)6-5-9-13-10-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,14,15)/p-1.
What are the key properties of 5-(benzylamino)pentane-2-sulfinate?
5-(benzylamino)pentane-2-sulfinate has a molecular weight of 240.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)pentane-2-sulfinate is sourced from PubChem (CID 57235644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).