N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride

C12H18ClNOS — CID 14330486

IUPACN-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride
SMILESCCNC1CSc2cccc(OC)c2C1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-3-13-9-7-10-11(14-2)5-4-6-12(10)15-8-9;/h4-6,9,13H,3,7-8H2,1-2H3;1H
InChIKeyBMMGXHIFTDCOML-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.74
Rot. Bonds3

About N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride

N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride (PubChem CID 14330486) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride
PubChem CID14330486
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride
SMILESCCNC1CSc2cccc(OC)c2C1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-3-13-9-7-10-11(14-2)5-4-6-12(10)15-8-9;/h4-6,9,13H,3,7-8H2,1-2H3;1H
InChIKeyBMMGXHIFTDCOML-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride?
The IUPAC name of N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride (CID 14330486) is N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride.
What is the SMILES notation for N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride?
The canonical SMILES for N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride is CCNC1CSc2cccc(OC)c2C1.Cl.
What is the InChIKey of N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride?
The InChIKey is BMMGXHIFTDCOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c1-3-13-9-7-10-11(14-2)5-4-6-12(10)15-8-9;/h4-6,9,13H,3,7-8H2,1-2H3;1H.
What are the key properties of N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride?
N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-3,4-dihydro-2H-thiochromen-3-amine;hydrochloride is sourced from PubChem (CID 14330486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).