N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

C16H25NS — CID 63842626

IUPACN-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC(CC)C(C)NC1CSCc2ccccc21
InChIInChI=1S/C16H25NS/c1-4-13(5-2)12(3)17-16-11-18-10-14-8-6-7-9-15(14)16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3
InChIKeyNUOSVXUXCIXNBL-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.39
Rot. Bonds5

About N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 63842626) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID63842626
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC(CC)C(C)NC1CSCc2ccccc21
InChIInChI=1S/C16H25NS/c1-4-13(5-2)12(3)17-16-11-18-10-14-8-6-7-9-15(14)16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3
InChIKeyNUOSVXUXCIXNBL-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 63842626) is N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is CCC(CC)C(C)NC1CSCc2ccccc21.
What is the InChIKey of N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is NUOSVXUXCIXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-13(5-2)12(3)17-16-11-18-10-14-8-6-7-9-15(14)16/h6-9,12-13,16-17H,4-5,10-11H2,1-3H3.
What are the key properties of N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 263.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 63842626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).