(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid

C10H13NO2S — CID 143275368

IUPAC(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid
SMILESNC(/C=C/S(=O)O)Cc1ccccc1
InChIInChI=1S/C10H13NO2S/c11-10(6-7-14(12)13)8-9-4-2-1-3-5-9/h1-7,10H,8,11H2,(H,12,13)/b7-6+
InChIKeyQATOYJXSNGRDKW-VOTSOKGWSA-N
MW211.29 g/mol
LogP1.29
Rot. Bonds4

About (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid

(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid (PubChem CID 143275368) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid.

Molecular Properties

Compound Name(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid
PubChem CID143275368
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid
SMILESNC(/C=C/S(=O)O)Cc1ccccc1
InChIInChI=1S/C10H13NO2S/c11-10(6-7-14(12)13)8-9-4-2-1-3-5-9/h1-7,10H,8,11H2,(H,12,13)/b7-6+
InChIKeyQATOYJXSNGRDKW-VOTSOKGWSA-N
XLogP1.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,4-diphenylbut-3-en-2-amine
CID 123901832
1,4-diphenylbut-3-en-2-amine
CID 77474481
1,12-diphenyldodeca-3,9-diene-2,11-diamine
CID 78292163
(2S,3E)-6-methyl-1-phenylhepta-3,5-dien-2-amine
CID 10679593
(2R)-4-methylsulfonyl-1-phenylbut-3-en-2-amine;hydrochloride
CID 171320191
[(E)-(2-amino-3-phenylpropylidene)amino]urea;hydrochloride
CID 24838835
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid?
The IUPAC name of (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid (CID 143275368) is (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid.
What is the SMILES notation for (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid?
The canonical SMILES for (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid is NC(/C=C/S(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid?
The InChIKey is QATOYJXSNGRDKW-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H13NO2S/c11-10(6-7-14(12)13)8-9-4-2-1-3-5-9/h1-7,10H,8,11H2,(H,12,13)/b7-6+.
What are the key properties of (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid?
(E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid has a molecular weight of 211.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-phenylbut-1-ene-1-sulfinic acid is sourced from PubChem (CID 143275368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).