N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine

C20H31NOS — CID 3028131

IUPACN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine
SMILESCCN(CCCCOc1cccc2c1SCCC2)C1CCCC1
InChIInChI=1S/C20H31NOS/c1-2-21(18-11-3-4-12-18)14-5-6-15-22-19-13-7-9-17-10-8-16-23-20(17)19/h7,9,13,18H,2-6,8,10-12,14-16H2,1H3
InChIKeySUAABRKCGXFHBW-UHFFFAOYSA-N
MW333.54 g/mol
LogP5.15
Rot. Bonds8

About N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine

N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine (PubChem CID 3028131) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine
PubChem CID3028131
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC NameN-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine
SMILESCCN(CCCCOc1cccc2c1SCCC2)C1CCCC1
InChIInChI=1S/C20H31NOS/c1-2-21(18-11-3-4-12-18)14-5-6-15-22-19-13-7-9-17-10-8-16-23-20(17)19/h7,9,13,18H,2-6,8,10-12,14-16H2,1H3
InChIKeySUAABRKCGXFHBW-UHFFFAOYSA-N
XLogP5.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine?
The IUPAC name of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine (CID 3028131) is N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine?
The canonical SMILES for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine is CCN(CCCCOc1cccc2c1SCCC2)C1CCCC1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine?
The InChIKey is SUAABRKCGXFHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NOS/c1-2-21(18-11-3-4-12-18)14-5-6-15-22-19-13-7-9-17-10-8-16-23-20(17)19/h7,9,13,18H,2-6,8,10-12,14-16H2,1H3.
What are the key properties of N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine?
N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine has a molecular weight of 333.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]-N-ethylcyclopentanamine is sourced from PubChem (CID 3028131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).