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

C15H23NOS — CID 82887047

IUPAC8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cccc(OC)c2CSC1(C)C
InChIInChI=1S/C15H23NOS/c1-5-9-16-14-11-7-6-8-13(17-4)12(11)10-18-15(14,2)3/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyOSQIPNFLHSKGIQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.76
Rot. Bonds4

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

8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82887047) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound Name8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82887047
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
SMILESCCCNC1c2cccc(OC)c2CSC1(C)C
InChIInChI=1S/C15H23NOS/c1-5-9-16-14-11-7-6-8-13(17-4)12(11)10-18-15(14,2)3/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyOSQIPNFLHSKGIQ-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine (CID 82887047) is 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is CCCNC1c2cccc(OC)c2CSC1(C)C.
What is the InChIKey of 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is OSQIPNFLHSKGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-5-9-16-14-11-7-6-8-13(17-4)12(11)10-18-15(14,2)3/h6-8,14,16H,5,9-10H2,1-4H3.
What are the key properties of 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine?
8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 265.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82887047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).