3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol

C12H17NO2S — CID 60658466

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1CCSc2ccccc21
InChIInChI=1S/C12H17NO2S/c14-8-9(15)7-13-11-5-6-16-12-4-2-1-3-10(11)12/h1-4,9,11,13-15H,5-8H2
InChIKeyMDWQJYGDZYGABM-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.17
Rot. Bonds4

About 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol

3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol (PubChem CID 60658466) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
PubChem CID60658466
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1CCSc2ccccc21
InChIInChI=1S/C12H17NO2S/c14-8-9(15)7-13-11-5-6-16-12-4-2-1-3-10(11)12/h1-4,9,11,13-15H,5-8H2
InChIKeyMDWQJYGDZYGABM-UHFFFAOYSA-N
XLogP1.17
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Phenylthiomorpholin-3-yl)methanol
CID 54594302
2-(2,3,4,5-Tetrahydro-1-benzothiepin-5-ylamino)propane-1,3-diol
CID 75428430
3-(Benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol
CID 142994922
3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43232887
N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43232891
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43382134
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 43440299
2-[2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethoxy]ethanol
CID 43440302
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]ethanol
CID 43440309
1-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43499231
2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-1-ol
CID 43499431
2-[2-[1-(Ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol
CID 43617587

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol (CID 60658466) is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol is OCC(O)CNC1CCSc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol?
The InChIKey is MDWQJYGDZYGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-8-9(15)7-13-11-5-6-16-12-4-2-1-3-10(11)12/h1-4,9,11,13-15H,5-8H2.
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol?
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol has a molecular weight of 239.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol is sourced from PubChem (CID 60658466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).