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

C13H18ClNS2 — CID 81252717

IUPAC2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESClc1cc2c(s1)CCC2NCC1CCCCS1
InChIInChI=1S/C13H18ClNS2/c14-13-7-10-11(4-5-12(10)17-13)15-8-9-3-1-2-6-16-9/h7,9,11,15H,1-6,8H2
InChIKeyMCXHWUJNVLUHBO-UHFFFAOYSA-N
MW287.88 g/mol
LogP4.26
Rot. Bonds3

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

2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81252717) has the molecular formula C13H18ClNS2 and a molecular weight of 287.88 g/mol. Its IUPAC name is 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81252717
Molecular FormulaC13H18ClNS2
Molecular Weight287.88 g/mol
Exact Mass287.06
IUPAC Name2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESClc1cc2c(s1)CCC2NCC1CCCCS1
InChIInChI=1S/C13H18ClNS2/c14-13-7-10-11(4-5-12(10)17-13)15-8-9-3-1-2-6-16-9/h7,9,11,15H,1-6,8H2
InChIKeyMCXHWUJNVLUHBO-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81252717) is 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Clc1cc2c(s1)CCC2NCC1CCCCS1.
What is the InChIKey of 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is MCXHWUJNVLUHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS2/c14-13-7-10-11(4-5-12(10)17-13)15-8-9-3-1-2-6-16-9/h7,9,11,15H,1-6,8H2.
What are the key properties of 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 287.88 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81252717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).