(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride

C8H11Cl2NS — CID 171222754

IUPAC(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1sccc1Cl.Cl
InChIInChI=1S/C8H10ClNS.ClH/c1-2-3-7(10)8-6(9)4-5-11-8;/h2,4-5,7H,1,3,10H2;1H/t7-;/m0./s1
InChIKeyJDWUZCXGTBJCPI-FJXQXJEOSA-N
MW224.16 g/mol
LogP3.40
Rot. Bonds3

About (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride

(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride (PubChem CID 171222754) has the molecular formula C8H11Cl2NS and a molecular weight of 224.16 g/mol. Its IUPAC name is (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride
PubChem CID171222754
Molecular FormulaC8H11Cl2NS
Molecular Weight224.16 g/mol
Exact Mass223.00
IUPAC Name(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1sccc1Cl.Cl
InChIInChI=1S/C8H10ClNS.ClH/c1-2-3-7(10)8-6(9)4-5-11-8;/h2,4-5,7H,1,3,10H2;1H/t7-;/m0./s1
InChIKeyJDWUZCXGTBJCPI-FJXQXJEOSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-methylthiophen-2-yl)but-3-en-1-amine;hydrochloride
CID 171203150
1-(3-iodothiophen-2-yl)but-3-en-1-amine
CID 130160724
(1R)-1-(3-chlorothiophen-2-yl)prop-2-en-1-amine;hydrochloride
CID 171203185
(1R)-1-(3-chlorothiophen-2-yl)-2-fluoroethanamine
CID 130714620
1-(3-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
CID 80530078
1-(3-chlorothiophen-2-yl)-3-methylsulfanylpropan-1-amine
CID 107361723
(1R)-1-(3-chlorothiophen-2-yl)-2-methoxyethanamine
CID 130987016
1-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171288856
1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine
CID 105037487
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride (CID 171222754) is (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1sccc1Cl.Cl.
What is the InChIKey of (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride?
The InChIKey is JDWUZCXGTBJCPI-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H10ClNS.ClH/c1-2-3-7(10)8-6(9)4-5-11-8;/h2,4-5,7H,1,3,10H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride?
(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride has a molecular weight of 224.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171222754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).