(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride

C11H16ClNOS — CID 44633422

IUPAC(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride
SMILESC=C[C@@H](N)C[S@@](=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-3-10(12)8-14(13)11-6-4-9(2)5-7-11;/h3-7,10H,1,8,12H2,2H3;1H/t10-,14-;/m1./s1
InChIKeyPFLWIBQYBWPMAC-BWTUWSSMSA-N
MW245.78 g/mol
LogP2.04
Rot. Bonds4

About (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride

(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride (PubChem CID 44633422) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride
PubChem CID44633422
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride
SMILESC=C[C@@H](N)C[S@@](=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-3-10(12)8-14(13)11-6-4-9(2)5-7-11;/h3-7,10H,1,8,12H2,2H3;1H/t10-,14-;/m1./s1
InChIKeyPFLWIBQYBWPMAC-BWTUWSSMSA-N
XLogP2.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride?
The IUPAC name of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride (CID 44633422) is (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride.
What is the SMILES notation for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride?
The canonical SMILES for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride is C=C[C@@H](N)C[S@@](=O)c1ccc(C)cc1.Cl.
What is the InChIKey of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride?
The InChIKey is PFLWIBQYBWPMAC-BWTUWSSMSA-N. The full InChI is InChI=1S/C11H15NOS.ClH/c1-3-10(12)8-14(13)11-6-4-9(2)5-7-11;/h3-7,10H,1,8,12H2,2H3;1H/t10-,14-;/m1./s1.
What are the key properties of (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride?
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride has a molecular weight of 245.78 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-en-2-amine;hydrochloride is sourced from PubChem (CID 44633422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).