1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine

C13H19NOS — CID 115258750

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
SMILESCOCN(C)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NOS/c1-14(10-15-2)9-11-5-6-13-12(8-11)4-3-7-16-13/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyLUWCWRHBCYHGMP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.76
Rot. Bonds4

About 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine

1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine (PubChem CID 115258750) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
PubChem CID115258750
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
SMILESCOCN(C)Cc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NOS/c1-14(10-15-2)9-11-5-6-13-12(8-11)4-3-7-16-13/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyLUWCWRHBCYHGMP-UHFFFAOYSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
N-(methoxymethyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 115258645

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine (CID 115258750) is 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine is COCN(C)Cc1ccc2c(c1)CCCS2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine?
The InChIKey is LUWCWRHBCYHGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-14(10-15-2)9-11-5-6-13-12(8-11)4-3-7-16-13/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine?
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine is sourced from PubChem (CID 115258750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).