N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine

C15H21NS — CID 19107100

IUPACN-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine
SMILESCCNC12CCCCC1CSc1ccccc12
InChIInChI=1S/C15H21NS/c1-2-16-15-10-6-5-7-12(15)11-17-14-9-4-3-8-13(14)15/h3-4,8-9,12,16H,2,5-7,10-11H2,1H3
InChIKeyLOQRDENWDVBHOC-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.79
Rot. Bonds2

About N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine

N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine (PubChem CID 19107100) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine.

Molecular Properties

Compound NameN-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine
PubChem CID19107100
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC NameN-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine
SMILESCCNC12CCCCC1CSc1ccccc12
InChIInChI=1S/C15H21NS/c1-2-16-15-10-6-5-7-12(15)11-17-14-9-4-3-8-13(14)15/h3-4,8-9,12,16H,2,5-7,10-11H2,1H3
InChIKeyLOQRDENWDVBHOC-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine?
The IUPAC name of N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine (CID 19107100) is N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine.
What is the SMILES notation for N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine?
The canonical SMILES for N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine is CCNC12CCCCC1CSc1ccccc12.
What is the InChIKey of N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine?
The InChIKey is LOQRDENWDVBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-2-16-15-10-6-5-7-12(15)11-17-14-9-4-3-8-13(14)15/h3-4,8-9,12,16H,2,5-7,10-11H2,1H3.
What are the key properties of N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine?
N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine has a molecular weight of 247.41 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,6a,7,8,9,10-hexahydrobenzo[c]thiochromen-10a-amine is sourced from PubChem (CID 19107100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).