N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H21NOS — CID 55227965

IUPACN-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCC1CCOCC1
InChIInChI=1S/C15H21NOS/c1-2-4-14-13(3-1)10-18-11-15(14)16-9-12-5-7-17-8-6-12/h1-4,12,15-16H,5-11H2
InChIKeyFEPNGDMNJXSCGT-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.99
Rot. Bonds3

About N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 55227965) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID55227965
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameN-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCC1CCOCC1
InChIInChI=1S/C15H21NOS/c1-2-4-14-13(3-1)10-18-11-15(14)16-9-12-5-7-17-8-6-12/h1-4,12,15-16H,5-11H2
InChIKeyFEPNGDMNJXSCGT-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isothiochromen-4-yl)oxan-4-amine
CID 43778576
N-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 54915460
N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43769539
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115717310
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 115715459
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769959

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 55227965) is N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine is c1ccc2c(c1)CSCC2NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is FEPNGDMNJXSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-4-14-13(3-1)10-18-11-15(14)16-9-12-5-7-17-8-6-12/h1-4,12,15-16H,5-11H2.
What are the key properties of N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 263.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 55227965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).