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

C14H19ClFNS — CID 82885977

IUPAC8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C14H19ClFNS/c1-4-5-17-13-10-6-9(16)7-12(15)11(10)8-18-14(13,2)3/h6-7,13,17H,4-5,8H2,1-3H3
InChIKeyKMECCHDYPYMCAW-UHFFFAOYSA-N
MW287.83 g/mol
LogP4.55
Rot. Bonds3

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

8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82885977) has the molecular formula C14H19ClFNS and a molecular weight of 287.83 g/mol. Its IUPAC name is 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82885977
Molecular FormulaC14H19ClFNS
Molecular Weight287.83 g/mol
Exact Mass287.09
IUPAC Name8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cc(F)cc(Cl)c2CSC1(C)C
InChIInChI=1S/C14H19ClFNS/c1-4-5-17-13-10-6-9(16)7-12(15)11(10)8-18-14(13,2)3/h6-7,13,17H,4-5,8H2,1-3H3
InChIKeyKMECCHDYPYMCAW-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (CID 82885977) is 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is CCCNC1c2cc(F)cc(Cl)c2CSC1(C)C.
What is the InChIKey of 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is KMECCHDYPYMCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNS/c1-4-5-17-13-10-6-9(16)7-12(15)11(10)8-18-14(13,2)3/h6-7,13,17H,4-5,8H2,1-3H3.
What are the key properties of 8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
8-chloro-6-fluoro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 287.83 g/mol, XLogP of 4.55, 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-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82885977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).