8-propyl-10,11-dihydro-1,8-benzothiazecine

C15H19NS — CID 123534628

IUPAC8-propyl-10,11-dihydro-1,8-benzothiazecine
SMILESCCCN1C=CC=CC=CSC2=CCCC=C21
InChIInChI=1S/C15H19NS/c1-2-11-16-12-7-3-4-8-13-17-15-10-6-5-9-14(15)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3
InChIKeyPUFQYWAKGIRGDF-UHFFFAOYSA-N
MW245.39 g/mol
LogP4.59
Rot. Bonds2

About 8-propyl-10,11-dihydro-1,8-benzothiazecine

8-propyl-10,11-dihydro-1,8-benzothiazecine (PubChem CID 123534628) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is 8-propyl-10,11-dihydro-1,8-benzothiazecine.

Molecular Properties

Compound Name8-propyl-10,11-dihydro-1,8-benzothiazecine
PubChem CID123534628
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name8-propyl-10,11-dihydro-1,8-benzothiazecine
SMILESCCCN1C=CC=CC=CSC2=CCCC=C21
InChIInChI=1S/C15H19NS/c1-2-11-16-12-7-3-4-8-13-17-15-10-6-5-9-14(15)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3
InChIKeyPUFQYWAKGIRGDF-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-propyl-10,11-dihydro-1,8-benzothiazecine?
The IUPAC name of 8-propyl-10,11-dihydro-1,8-benzothiazecine (CID 123534628) is 8-propyl-10,11-dihydro-1,8-benzothiazecine.
What is the SMILES notation for 8-propyl-10,11-dihydro-1,8-benzothiazecine?
The canonical SMILES for 8-propyl-10,11-dihydro-1,8-benzothiazecine is CCCN1C=CC=CC=CSC2=CCCC=C21.
What is the InChIKey of 8-propyl-10,11-dihydro-1,8-benzothiazecine?
The InChIKey is PUFQYWAKGIRGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS/c1-2-11-16-12-7-3-4-8-13-17-15-10-6-5-9-14(15)16/h3-4,7-10,12-13H,2,5-6,11H2,1H3.
What are the key properties of 8-propyl-10,11-dihydro-1,8-benzothiazecine?
8-propyl-10,11-dihydro-1,8-benzothiazecine has a molecular weight of 245.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-10,11-dihydro-1,8-benzothiazecine is sourced from PubChem (CID 123534628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).