5-chloro-N-octylthiophen-3-amine

C12H20ClNS — CID 57145717

IUPAC5-chloro-N-octylthiophen-3-amine
SMILESCCCCCCCCNc1csc(Cl)c1
InChIInChI=1S/C12H20ClNS/c1-2-3-4-5-6-7-8-14-11-9-12(13)15-10-11/h9-10,14H,2-8H2,1H3
InChIKeyMHALCUJGTHVDOR-UHFFFAOYSA-N
MW245.82 g/mol
LogP5.17
Rot. Bonds8

About 5-chloro-N-octylthiophen-3-amine

5-chloro-N-octylthiophen-3-amine (PubChem CID 57145717) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is 5-chloro-N-octylthiophen-3-amine.

Molecular Properties

Compound Name5-chloro-N-octylthiophen-3-amine
PubChem CID57145717
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name5-chloro-N-octylthiophen-3-amine
SMILESCCCCCCCCNc1csc(Cl)c1
InChIInChI=1S/C12H20ClNS/c1-2-3-4-5-6-7-8-14-11-9-12(13)15-10-11/h9-10,14H,2-8H2,1H3
InChIKeyMHALCUJGTHVDOR-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.82
LogP ≤ 55.17
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 5-chloro-N-octylthiophen-3-amine?
The IUPAC name of 5-chloro-N-octylthiophen-3-amine (CID 57145717) is 5-chloro-N-octylthiophen-3-amine.
What is the SMILES notation for 5-chloro-N-octylthiophen-3-amine?
The canonical SMILES for 5-chloro-N-octylthiophen-3-amine is CCCCCCCCNc1csc(Cl)c1.
What is the InChIKey of 5-chloro-N-octylthiophen-3-amine?
The InChIKey is MHALCUJGTHVDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS/c1-2-3-4-5-6-7-8-14-11-9-12(13)15-10-11/h9-10,14H,2-8H2,1H3.
What are the key properties of 5-chloro-N-octylthiophen-3-amine?
5-chloro-N-octylthiophen-3-amine has a molecular weight of 245.82 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-octylthiophen-3-amine is sourced from PubChem (CID 57145717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).