(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol

C16H25NO2S — CID 23815478

IUPAC(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
SMILESCC(C)(C)NC[C@@H](O)COc1cccc2c1SCCC2
InChIInChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyHTWFXPCUFWKXOP-CYBMUJFWSA-N
MW295.45 g/mol
LogP2.85
Rot. Bonds5

About (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol

(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol (PubChem CID 23815478) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
PubChem CID23815478
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
SMILESCC(C)(C)NC[C@@H](O)COc1cccc2c1SCCC2
InChIInChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1
InChIKeyHTWFXPCUFWKXOP-CYBMUJFWSA-N
XLogP2.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol (CID 23815478) is (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol is CC(C)(C)NC[C@@H](O)COc1cccc2c1SCCC2.
What is the InChIKey of (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol?
The InChIKey is HTWFXPCUFWKXOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol?
(2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol has a molecular weight of 295.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol is sourced from PubChem (CID 23815478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).