5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine

C14H18BrNS — CID 80584181

IUPAC5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
SMILESBrc1ccc2c(c1)CCC2NCC1CCCS1
InChIInChI=1S/C14H18BrNS/c15-11-4-5-13-10(8-11)3-6-14(13)16-9-12-2-1-7-17-12/h4-5,8,12,14,16H,1-3,6-7,9H2
InChIKeyHYQPMUWNMMQJLN-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.92
Rot. Bonds3

About 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine

5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 80584181) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID80584181
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
SMILESBrc1ccc2c(c1)CCC2NCC1CCCS1
InChIInChI=1S/C14H18BrNS/c15-11-4-5-13-10(8-11)3-6-14(13)16-9-12-2-1-7-17-12/h4-5,8,12,14,16H,1-3,6-7,9H2
InChIKeyHYQPMUWNMMQJLN-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine (CID 80584181) is 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine is Brc1ccc2c(c1)CCC2NCC1CCCS1.
What is the InChIKey of 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HYQPMUWNMMQJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c15-11-4-5-13-10(8-11)3-6-14(13)16-9-12-2-1-7-17-12/h4-5,8,12,14,16H,1-3,6-7,9H2.
What are the key properties of 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine?
5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 312.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 80584181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).