2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C14H22ClNS — CID 113287334

IUPAC2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(C)CCCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H22ClNS/c1-10(2)5-3-4-8-16-12-6-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3
InChIKeyWALGRZLPNGDXTO-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.80
Rot. Bonds6

About 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 113287334) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID113287334
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCC(C)CCCCNC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H22ClNS/c1-10(2)5-3-4-8-16-12-6-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3
InChIKeyWALGRZLPNGDXTO-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.80
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 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 113287334) is 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is CC(C)CCCCNC1CCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is WALGRZLPNGDXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-10(2)5-3-4-8-16-12-6-7-13-11(12)9-14(15)17-13/h9-10,12,16H,3-8H2,1-2H3.
What are the key properties of 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 271.86 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-methylhexyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 113287334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).