3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine

C13H17NS — CID 43155194

IUPAC3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine
SMILESNC1CCCSc2cc3c(cc21)CCC3
InChIInChI=1S/C13H17NS/c14-12-5-2-6-15-13-8-10-4-1-3-9(10)7-11(12)13/h7-8,12H,1-6,14H2
InChIKeyKOLFLQBGHSQCEJ-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.06
Rot. Bonds

About 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine

3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine (PubChem CID 43155194) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine.

Molecular Properties

Compound Name3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine
PubChem CID43155194
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine
SMILESNC1CCCSc2cc3c(cc21)CCC3
InChIInChI=1S/C13H17NS/c14-12-5-2-6-15-13-8-10-4-1-3-9(10)7-11(12)13/h7-8,12H,1-6,14H2
InChIKeyKOLFLQBGHSQCEJ-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine?
The IUPAC name of 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine (CID 43155194) is 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine.
What is the SMILES notation for 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine?
The canonical SMILES for 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine is NC1CCCSc2cc3c(cc21)CCC3.
What is the InChIKey of 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine?
The InChIKey is KOLFLQBGHSQCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c14-12-5-2-6-15-13-8-10-4-1-3-9(10)7-11(12)13/h7-8,12H,1-6,14H2.
What are the key properties of 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine?
3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine has a molecular weight of 219.35 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzothiepin-5-amine is sourced from PubChem (CID 43155194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).