2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol

C14H21NO2S2 — CID 107270713

IUPAC2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C14H21NO2S2/c1-9-7-12(11-3-6-18-13(11)19-9)15-8-14(16)4-5-17-10(14)2/h3,6,9-10,12,15-16H,4-5,7-8H2,1-2H3/t9-,10?,12?,14?/m0/s1
InChIKeyRPQMDPFDKJGYEY-BYAALVKHSA-N
MW299.46 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol

2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol (PubChem CID 107270713) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol
PubChem CID107270713
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C14H21NO2S2/c1-9-7-12(11-3-6-18-13(11)19-9)15-8-14(16)4-5-17-10(14)2/h3,6,9-10,12,15-16H,4-5,7-8H2,1-2H3/t9-,10?,12?,14?/m0/s1
InChIKeyRPQMDPFDKJGYEY-BYAALVKHSA-N
XLogP2.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol?
The IUPAC name of 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol (CID 107270713) is 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol is CC1OCCC1(O)CNC1C[C@H](C)Sc2sccc21.
What is the InChIKey of 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol?
The InChIKey is RPQMDPFDKJGYEY-BYAALVKHSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-9-7-12(11-3-6-18-13(11)19-9)15-8-14(16)4-5-17-10(14)2/h3,6,9-10,12,15-16H,4-5,7-8H2,1-2H3/t9-,10?,12?,14?/m0/s1.
What are the key properties of 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol?
2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol has a molecular weight of 299.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 107270713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).