N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

C10H15Cl2NS2 — CID 115615198

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(Cl)s1.Cl
InChIInChI=1S/C10H14ClNS2.ClH/c1-2-6-13-7-5-12-8-9-3-4-10(11)14-9;/h2-4,12H,1,5-8H2;1H
InChIKeyBQXDGRKIJUTKRH-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.83
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (PubChem CID 115615198) has the molecular formula C10H15Cl2NS2 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
PubChem CID115615198
Molecular FormulaC10H15Cl2NS2
Molecular Weight284.28 g/mol
Exact Mass283.00
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(Cl)s1.Cl
InChIInChI=1S/C10H14ClNS2.ClH/c1-2-6-13-7-5-12-8-9-3-4-10(11)14-9;/h2-4,12H,1,5-8H2;1H
InChIKeyBQXDGRKIJUTKRH-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 62578252
N-[(5-chlorothiophen-2-yl)methyl]-2-(furan-2-ylmethylsulfanyl)ethanamine
CID 60690550
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[(5-chlorothiophen-2-yl)methyl]-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106495878
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-oxazol-2-ylsulfanyl)ethanamine
CID 106925799
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115698941
2-(2-chloroethoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 65023787

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (CID 115615198) is N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is C=CCSCCNCc1ccc(Cl)s1.Cl.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The InChIKey is BQXDGRKIJUTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS2.ClH/c1-2-6-13-7-5-12-8-9-3-4-10(11)14-9;/h2-4,12H,1,5-8H2;1H.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride has a molecular weight of 284.28 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115615198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).