2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile

C13H16N2S — CID 115131281

IUPAC2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
SMILESN#CCNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16N2S/c14-6-8-15-7-5-11-3-4-13-12(10-11)2-1-9-16-13/h3-4,10,15H,1-2,5,7-9H2
InChIKeyMZGGFAMHLZJBLN-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.38
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile

2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile (PubChem CID 115131281) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
PubChem CID115131281
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
SMILESN#CCNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16N2S/c14-6-8-15-7-5-11-3-4-13-12(10-11)2-1-9-16-13/h3-4,10,15H,1-2,5,7-9H2
InChIKeyMZGGFAMHLZJBLN-UHFFFAOYSA-N
XLogP2.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
CID 115130444
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile (CID 115131281) is 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile is N#CCNCCc1ccc2c(c1)CCCS2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile?
The InChIKey is MZGGFAMHLZJBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c14-6-8-15-7-5-11-3-4-13-12(10-11)2-1-9-16-13/h3-4,10,15H,1-2,5,7-9H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile?
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile has a molecular weight of 232.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile is sourced from PubChem (CID 115131281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).