8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C12H15ClFNS — CID 82887495

IUPAC8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C12H15ClFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(14)5-11(10)13/h4-5,12,15H,2-3,6-7H2,1H3
InChIKeyZMEHPNYPQPDJCQ-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.77
Rot. Bonds3

About 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82887495) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82887495
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(Cl)cc(F)cc21
InChIInChI=1S/C12H15ClFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(14)5-11(10)13/h4-5,12,15H,2-3,6-7H2,1H3
InChIKeyZMEHPNYPQPDJCQ-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886401
9-bromo-7-fluoro-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888196
8-chloro-6-fluoro-2,2-dimethyl-N-propyl-3,4-dihydrochromen-4-amine
CID 64699313
5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105376430
6,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887017
6-fluoro-4-methyl-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 62124896
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620
6-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887708
4-fluoro-N-propylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
CID 165459054
7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043
1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107477722
4,5-dichloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383390

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82887495) is 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1CSCc2c(Cl)cc(F)cc21.
What is the InChIKey of 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is ZMEHPNYPQPDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-2-3-15-12-7-16-6-10-9(12)4-8(14)5-11(10)13/h4-5,12,15H,2-3,6-7H2,1H3.
What are the key properties of 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82887495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).