6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

C11H13ClFNS — CID 114863004

IUPAC6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCC1(C)SCc2c(F)cc(Cl)cc2C1N
InChIInChI=1S/C11H13ClFNS/c1-11(2)10(14)7-3-6(12)4-9(13)8(7)5-15-11/h3-4,10H,5,14H2,1-2H3
InChIKeyXAELGHZZNXCAJF-UHFFFAOYSA-N
MW245.75 g/mol
LogP3.50
Rot. Bonds

About 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine

6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 114863004) has the molecular formula C11H13ClFNS and a molecular weight of 245.75 g/mol. Its IUPAC name is 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID114863004
Molecular FormulaC11H13ClFNS
Molecular Weight245.75 g/mol
Exact Mass245.04
IUPAC Name6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
SMILESCC1(C)SCc2c(F)cc(Cl)cc2C1N
InChIInChI=1S/C11H13ClFNS/c1-11(2)10(14)7-3-6(12)4-9(13)8(7)5-15-11/h3-4,10H,5,14H2,1-2H3
InChIKeyXAELGHZZNXCAJF-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(5R)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 104980235
5,8-dichloro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82887456
(5S)-7-chloro-9-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 104980230
7-chloro-9-fluoro-N,4-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863042
8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
CID 82885868
[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]azanium chloride
CID 159810414
7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043
5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
CID 82886978
2-[(2R)-azetidin-2-yl]-4-chloro-6-fluoroaniline
CID 130713903
6-chloro-4-fluoro-2,3-dihydro-1H-indene-1-carbonitrile
CID 130114232
(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886411
8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one
CID 82888398

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine (CID 114863004) is 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is CC1(C)SCc2c(F)cc(Cl)cc2C1N.
What is the InChIKey of 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is XAELGHZZNXCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNS/c1-11(2)10(14)7-3-6(12)4-9(13)8(7)5-15-11/h3-4,10H,5,14H2,1-2H3.
What are the key properties of 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine?
6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 245.75 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 114863004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).