8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C12H16ClNS — CID 82888098

IUPAC8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cccc(Cl)c2CSC1C
InChIInChI=1S/C12H16ClNS/c1-3-14-12-8(2)15-7-10-9(12)5-4-6-11(10)13/h4-6,8,12,14H,3,7H2,1-2H3
InChIKeyJCOZBMCHHGPGSG-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.63
Rot. Bonds2

About 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82888098) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82888098
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cccc(Cl)c2CSC1C
InChIInChI=1S/C12H16ClNS/c1-3-14-12-8(2)15-7-10-9(12)5-4-6-11(10)13/h4-6,8,12,14H,3,7H2,1-2H3
InChIKeyJCOZBMCHHGPGSG-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388
6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107898676
8-bromo-N,3-diethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356700
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 107311219
7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864764
4-chloro-2-methyl-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 79726762
6,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889837
8-chloro-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-ol
CID 105356551
4-chloro-N-ethyl-2,3-dihydro-1H-inden-2-amine
CID 23396987
8-chloro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
CID 82885759
N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
CID 82890007

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82888098) is 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2cccc(Cl)c2CSC1C.
What is the InChIKey of 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is JCOZBMCHHGPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-3-14-12-8(2)15-7-10-9(12)5-4-6-11(10)13/h4-6,8,12,14H,3,7H2,1-2H3.
What are the key properties of 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 241.79 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82888098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).