2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol

C9H10ClNOS — CID 126837998

IUPAC2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol
SMILESC#CC(CO)NCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h1,3-4,7,11-12H,5-6H2
InChIKeyPTBWAQZUFRRMKE-UHFFFAOYSA-N
MW215.70 g/mol
LogP1.49
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol

2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol (PubChem CID 126837998) has the molecular formula C9H10ClNOS and a molecular weight of 215.70 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol
PubChem CID126837998
Molecular FormulaC9H10ClNOS
Molecular Weight215.70 g/mol
Exact Mass215.02
IUPAC Name2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol
SMILESC#CC(CO)NCc1ccc(Cl)s1
InChIInChI=1S/C9H10ClNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h1,3-4,7,11-12H,5-6H2
InChIKeyPTBWAQZUFRRMKE-UHFFFAOYSA-N
XLogP1.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol
CID 126834125
2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
4-(5-chlorothiophen-2-yl)butane-1,2-diol
CID 83934930
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868
1-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-3-amine
CID 106353765
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
N-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 115187291
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
[1-[(5-chlorothiophen-2-yl)methylamino]cyclopropyl]methanol
CID 115763041
2-amino-3-(5-chlorothiophen-2-yl)propan-1-ol;hydrochloride
CID 170891756
ethyl 2-[(5-chlorothiophen-2-yl)methylamino]pentanoate
CID 79040384

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol (CID 126837998) is 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol is C#CC(CO)NCc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol?
The InChIKey is PTBWAQZUFRRMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS/c1-2-7(6-12)11-5-8-3-4-9(10)13-8/h1,3-4,7,11-12H,5-6H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol?
2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol has a molecular weight of 215.70 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol is sourced from PubChem (CID 126837998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).