1-amino-1-phenylbutane-1-sulfinate

C10H14NO2S- — CID 90969335

IUPAC1-amino-1-phenylbutane-1-sulfinate
SMILESCCCC(N)(c1ccccc1)S(=O)[O-]
InChIInChI=1S/C10H15NO2S/c1-2-8-10(11,14(12)13)9-6-4-3-5-7-9/h3-7H,2,8,11H2,1H3,(H,12,13)/p-1
InChIKeyKNQKYEUEZUKCMI-UHFFFAOYSA-M
MW212.29 g/mol
LogP1.48
Rot. Bonds4

About 1-amino-1-phenylbutane-1-sulfinate

1-amino-1-phenylbutane-1-sulfinate (PubChem CID 90969335) has the molecular formula C10H14NO2S- and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-amino-1-phenylbutane-1-sulfinate.

Molecular Properties

Compound Name1-amino-1-phenylbutane-1-sulfinate
PubChem CID90969335
Molecular FormulaC10H14NO2S-
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Name1-amino-1-phenylbutane-1-sulfinate
SMILESCCCC(N)(c1ccccc1)S(=O)[O-]
InChIInChI=1S/C10H15NO2S/c1-2-8-10(11,14(12)13)9-6-4-3-5-7-9/h3-7H,2,8,11H2,1H3,(H,12,13)/p-1
InChIKeyKNQKYEUEZUKCMI-UHFFFAOYSA-M
XLogP1.48
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylhexan-3-amine
CID 60794511
1-chloro-1-phenylbutan-1-amine
CID 174514762
(1-amino-1-phenylethyl) sulfite
CID 174558578
1,1-diphenylpentan-1-amine
CID 10263654
2-amino-2-phenylpentan-1-ol
CID 61056433
1,1-diphenylhexan-1-amine
CID 20568221
CID 173375718
CID 173375718
1,1-diphenyldodecan-1-amine
CID 19925745
(2S)-2-phenylhexan-2-amine
CID 10889241
(2R)-2-phenylhexan-2-amine;hydrochloride
CID 53487309
ethanamine;(sulfinatoamino)benzene
CID 68776959
4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene
CID 54542115

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-phenylbutane-1-sulfinate?
The IUPAC name of 1-amino-1-phenylbutane-1-sulfinate (CID 90969335) is 1-amino-1-phenylbutane-1-sulfinate.
What is the SMILES notation for 1-amino-1-phenylbutane-1-sulfinate?
The canonical SMILES for 1-amino-1-phenylbutane-1-sulfinate is CCCC(N)(c1ccccc1)S(=O)[O-].
What is the InChIKey of 1-amino-1-phenylbutane-1-sulfinate?
The InChIKey is KNQKYEUEZUKCMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO2S/c1-2-8-10(11,14(12)13)9-6-4-3-5-7-9/h3-7H,2,8,11H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-amino-1-phenylbutane-1-sulfinate?
1-amino-1-phenylbutane-1-sulfinate has a molecular weight of 212.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-phenylbutane-1-sulfinate is sourced from PubChem (CID 90969335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).