6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

C14H21NOS — CID 105356748

IUPAC6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCOc1ccc2c(c1)C(N)C(C(C)C)SC2
InChIInChI=1S/C14H21NOS/c1-4-16-11-6-5-10-8-17-14(9(2)3)13(15)12(10)7-11/h5-7,9,13-14H,4,8,15H2,1-3H3
InChIKeyINXNAFLYSAEHNL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.36
Rot. Bonds3

About 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine

6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356748) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356748
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCOc1ccc2c(c1)C(N)C(C(C)C)SC2
InChIInChI=1S/C14H21NOS/c1-4-16-11-6-5-10-8-17-14(9(2)3)13(15)12(10)7-11/h5-7,9,13-14H,4,8,15H2,1-3H3
InChIKeyINXNAFLYSAEHNL-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356748) is 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is CCOc1ccc2c(c1)C(N)C(C(C)C)SC2.
What is the InChIKey of 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is INXNAFLYSAEHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-16-11-6-5-10-8-17-14(9(2)3)13(15)12(10)7-11/h5-7,9,13-14H,4,8,15H2,1-3H3.
What are the key properties of 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine?
6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 251.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).