N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

C15H23NO2S — CID 82888287

IUPACN-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2c(c(C)cc(OC)c2OC)CSC1C
InChIInChI=1S/C15H23NO2S/c1-6-16-14-10(3)19-8-11-9(2)7-12(17-4)15(18-5)13(11)14/h7,10,14,16H,6,8H2,1-5H3
InChIKeyQXXLPHVXEOEIEA-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.30
Rot. Bonds4

About N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine

N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888287) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888287
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2c(c(C)cc(OC)c2OC)CSC1C
InChIInChI=1S/C15H23NO2S/c1-6-16-14-10(3)19-8-11-9(2)7-12(17-4)15(18-5)13(11)14/h7,10,14,16H,6,8H2,1-5H3
InChIKeyQXXLPHVXEOEIEA-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-N,4,9-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889922
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437
5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888676
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
N-ethyl-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109328
(1S)-6,7-dimethoxy-3,3,4-trimethyl-1,2-dihydroinden-1-ol
CID 79837954

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888287) is N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2c(c(C)cc(OC)c2OC)CSC1C.
What is the InChIKey of N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is QXXLPHVXEOEIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-6-16-14-10(3)19-8-11-9(2)7-12(17-4)15(18-5)13(11)14/h7,10,14,16H,6,8H2,1-5H3.
What are the key properties of N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine?
N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 281.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).