3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol

C14H21NO2S — CID 115122351

IUPAC3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
SMILESOCC(O)CNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H21NO2S/c16-10-13(17)9-15-6-5-11-3-4-14-12(8-11)2-1-7-18-14/h3-4,8,13,15-17H,1-2,5-7,9-10H2
InChIKeyNMMZWYFNWPKKSD-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.21
Rot. Bonds6

About 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol

3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol (PubChem CID 115122351) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
PubChem CID115122351
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
SMILESOCC(O)CNCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H21NO2S/c16-10-13(17)9-15-6-5-11-3-4-14-12(8-11)2-1-7-18-14/h3-4,8,13,15-17H,1-2,5-7,9-10H2
InChIKeyNMMZWYFNWPKKSD-UHFFFAOYSA-N
XLogP1.21
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]acetonitrile
CID 115131281
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
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
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
CID 115122267
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol?
The IUPAC name of 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol (CID 115122351) is 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol is OCC(O)CNCCc1ccc2c(c1)CCCS2.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol?
The InChIKey is NMMZWYFNWPKKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-10-13(17)9-15-6-5-11-3-4-14-12(8-11)2-1-7-18-14/h3-4,8,13,15-17H,1-2,5-7,9-10H2.
What are the key properties of 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol?
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol has a molecular weight of 267.39 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 115122351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).