N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine

C10H15NO2S — CID 91087492

IUPACN-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine
SMILESC=S(=O)(O)NCCCc1ccccc1
InChIInChI=1S/C10H15NO2S/c1-14(12,13)11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2,(H2,11,12,13)
InChIKeyMEXNKNAKQIUQOU-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.31
Rot. Bonds5

About N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine

N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine (PubChem CID 91087492) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine
PubChem CID91087492
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC NameN-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine
SMILESC=S(=O)(O)NCCCc1ccccc1
InChIInChI=1S/C10H15NO2S/c1-14(12,13)11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2,(H2,11,12,13)
InChIKeyMEXNKNAKQIUQOU-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
CID 43654108
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
2,5-difluoro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680937
4-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 3765011
2-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 74225171
2,6-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 3847681
4-iodo-N-(4-phenylbutyl)benzenesulfonamide
CID 5163174
N-[2-(3-phenylpropylamino)ethyl]methanesulfonamide
CID 40718580
N-(3-phenylpropyl)hydroxylamine;hydrobromide
CID 175175085
2,5-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 19680959
dodecylbenzene;2-hydroxyethylsulfamic acid
CID 21496838

Frequently Asked Questions

What is the IUPAC name of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine?
The IUPAC name of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine (CID 91087492) is N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine.
What is the SMILES notation for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine?
The canonical SMILES for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine is C=S(=O)(O)NCCCc1ccccc1.
What is the InChIKey of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine?
The InChIKey is MEXNKNAKQIUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-14(12,13)11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,1,5,8-9H2,(H2,11,12,13).
What are the key properties of N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine?
N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine has a molecular weight of 213.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxy-methylidene-oxo-λ6-sulfanyl)-3-phenylpropan-1-amine is sourced from PubChem (CID 91087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).