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

C12H17NOS — CID 115229368

IUPAC[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
SMILESOCNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H17NOS/c14-9-13-6-5-10-3-4-12-11(8-10)2-1-7-15-12/h3-4,8,13-14H,1-2,5-7,9H2
InChIKeyQJJMTSKGEAJGIZ-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.81
Rot. Bonds4

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

[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol (PubChem CID 115229368) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
PubChem CID115229368
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
SMILESOCNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H17NOS/c14-9-13-6-5-10-3-4-12-11(8-10)2-1-7-15-12/h3-4,8,13-14H,1-2,5-7,9H2
InChIKeyQJJMTSKGEAJGIZ-UHFFFAOYSA-N
XLogP1.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
CID 115130444
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol?
The IUPAC name of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol (CID 115229368) is [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol.
What is the SMILES notation for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol?
The canonical SMILES for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol is OCNCCc1ccc2c(c1)CCCS2.
What is the InChIKey of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol?
The InChIKey is QJJMTSKGEAJGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-9-13-6-5-10-3-4-12-11(8-10)2-1-7-15-12/h3-4,8,13-14H,1-2,5-7,9H2.
What are the key properties of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol?
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol has a molecular weight of 223.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol is sourced from PubChem (CID 115229368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).