8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine

C14H20BrNS — CID 82887049

IUPAC8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cccc(Br)c2CSC1(C)C
InChIInChI=1S/C14H20BrNS/c1-4-8-16-13-10-6-5-7-12(15)11(10)9-17-14(13,2)3/h5-7,13,16H,4,8-9H2,1-3H3
InChIKeyMHMUCQGQQUBYGT-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.52
Rot. Bonds3

About 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine

8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82887049) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82887049
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cccc(Br)c2CSC1(C)C
InChIInChI=1S/C14H20BrNS/c1-4-8-16-13-10-6-5-7-12(15)11(10)9-17-14(13,2)3/h5-7,13,16H,4,8-9H2,1-3H3
InChIKeyMHMUCQGQQUBYGT-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (CID 82887049) is 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is CCCNC1c2cccc(Br)c2CSC1(C)C.
What is the InChIKey of 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is MHMUCQGQQUBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-4-8-16-13-10-6-5-7-12(15)11(10)9-17-14(13,2)3/h5-7,13,16H,4,8-9H2,1-3H3.
What are the key properties of 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 314.29 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82887049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).