N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C14H19NO2S — CID 54907300

IUPACN-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCC1COCCO1
InChIInChI=1S/C14H19NO2S/c1-2-4-14-12(3-1)13(5-8-18-14)15-9-11-10-16-6-7-17-11/h1-4,11,13,15H,5-10H2
InChIKeyURVUIKSKNSURTD-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.23
Rot. Bonds3

About N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 54907300) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID54907300
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCC1COCCO1
InChIInChI=1S/C14H19NO2S/c1-2-4-14-12(3-1)13(5-8-18-14)15-9-11-10-16-6-7-17-11/h1-4,11,13,15H,5-10H2
InChIKeyURVUIKSKNSURTD-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 54907300) is N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is c1ccc2c(c1)SCCC2NCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is URVUIKSKNSURTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-4-14-12(3-1)13(5-8-18-14)15-9-11-10-16-6-7-17-11/h1-4,11,13,15H,5-10H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 265.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 54907300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).