1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine

C10H12ClNS — CID 105037487

IUPAC1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1sccc1Cl
InChIInChI=1S/C10H12ClNS/c1-2-3-4-5-9(12)10-8(11)6-7-13-10/h6-7,9H,4-5,12H2,1H3
InChIKeyJRDMNIDNODYYAZ-UHFFFAOYSA-N
MW213.73 g/mol
LogP3.20
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine

1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine (PubChem CID 105037487) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine
PubChem CID105037487
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC Name1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1sccc1Cl
InChIInChI=1S/C10H12ClNS/c1-2-3-4-5-9(12)10-8(11)6-7-13-10/h6-7,9H,4-5,12H2,1H3
InChIKeyJRDMNIDNODYYAZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chlorothiophen-2-yl)-2-fluoroethanamine
CID 130714620
1-(3-chlorothiophen-2-yl)-3-methylsulfanylpropan-1-amine
CID 107361723
1-(3-chlorothiophen-2-yl)heptan-1-amine
CID 114752614
1-(3-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
CID 80530078
1-(3-chlorothiophen-2-yl)pent-3-ynylhydrazine
CID 105290579
(1R)-1-(3-chlorothiophen-2-yl)-2-methoxyethanamine
CID 130987016
(1S)-1-(3-chlorothiophen-2-yl)but-3-en-1-amine;hydrochloride
CID 171222754
1-(3-methylthiophen-2-yl)hex-4-yn-1-ol
CID 104809425
1-(3-chlorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107361905
(1R)-1-(3-chlorothiophen-2-yl)prop-2-en-1-amine;hydrochloride
CID 171203185
1-(3-chlorothiophen-2-yl)-N-propylpent-3-yn-1-amine
CID 115819887
1-(3-chlorothiophen-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019424

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine (CID 105037487) is 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine is CC#CCCC(N)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine?
The InChIKey is JRDMNIDNODYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-2-3-4-5-9(12)10-8(11)6-7-13-10/h6-7,9H,4-5,12H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine?
1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine has a molecular weight of 213.73 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)hex-4-yn-1-amine is sourced from PubChem (CID 105037487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).