4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride

C8H13Cl2NS — CID 102555175

IUPAC4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride
SMILESCl.NCCCCc1ccc(Cl)s1
InChIInChI=1S/C8H12ClNS.ClH/c9-8-5-4-7(11-8)3-1-2-6-10;/h4-5H,1-3,6,10H2;1H
InChIKeyPENSZJYAYRAMSC-UHFFFAOYSA-N
MW226.17 g/mol
LogP3.10
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride

4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride (PubChem CID 102555175) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride
PubChem CID102555175
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride
SMILESCl.NCCCCc1ccc(Cl)s1
InChIInChI=1S/C8H12ClNS.ClH/c9-8-5-4-7(11-8)3-1-2-6-10;/h4-5H,1-3,6,10H2;1H
InChIKeyPENSZJYAYRAMSC-UHFFFAOYSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride (CID 102555175) is 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride is Cl.NCCCCc1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride?
The InChIKey is PENSZJYAYRAMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNS.ClH/c9-8-5-4-7(11-8)3-1-2-6-10;/h4-5H,1-3,6,10H2;1H.
What are the key properties of 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride?
4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride has a molecular weight of 226.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 102555175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).