(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

C9H9ClFNS — CID 102864772

IUPAC(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESN[C@@H]1CSCc2c1ccc(Cl)c2F
InChIInChI=1S/C9H9ClFNS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8H,3-4,12H2/t8-/m1/s1
InChIKeyAGHZXJSYIFHUPH-MRVPVSSYSA-N
MW217.70 g/mol
LogP2.73
Rot. Bonds

About (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine

(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 102864772) has the molecular formula C9H9ClFNS and a molecular weight of 217.70 g/mol. Its IUPAC name is (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID102864772
Molecular FormulaC9H9ClFNS
Molecular Weight217.70 g/mol
Exact Mass217.01
IUPAC Name(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESN[C@@H]1CSCc2c1ccc(Cl)c2F
InChIInChI=1S/C9H9ClFNS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8H,3-4,12H2/t8-/m1/s1
InChIKeyAGHZXJSYIFHUPH-MRVPVSSYSA-N
XLogP2.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864771
(4S)-8-chloro-7-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 103954719
(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886411
(4R)-8-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887712
8,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886680
(4R)-8-bromo-6-fluoro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887038
7-chloro-8-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102864764
(4R)-7,8-dichloro-3,4-dihydro-1H-isothiochromen-4-ol
CID 107311182
(5R)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052092
(5S)-6-chloro-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 103052090
6,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888560
(4R)-8-chloro-3,4-dihydro-1H-isothiochromen-4-ol
CID 82886568

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine (CID 102864772) is (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is N[C@@H]1CSCc2c1ccc(Cl)c2F.
What is the InChIKey of (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is AGHZXJSYIFHUPH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9ClFNS/c10-7-2-1-5-6(9(7)11)3-13-4-8(5)12/h1-2,8H,3-4,12H2/t8-/m1/s1.
What are the key properties of (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine?
(4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 217.70 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-8-fluoro-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 102864772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).