3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol

C11H17NOS2 — CID 81301803

IUPAC3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol
SMILESC[C@H]1CC(NCCCO)c2ccsc2S1
InChIInChI=1S/C11H17NOS2/c1-8-7-10(12-4-2-5-13)9-3-6-14-11(9)15-8/h3,6,8,10,12-13H,2,4-5,7H2,1H3/t8-,10?/m0/s1
InChIKeyARJNMHICOZNMKO-PEHGTWAWSA-N
MW243.40 g/mol
LogP2.65
Rot. Bonds4

About 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol

3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol (PubChem CID 81301803) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol
PubChem CID81301803
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol
SMILESC[C@H]1CC(NCCCO)c2ccsc2S1
InChIInChI=1S/C11H17NOS2/c1-8-7-10(12-4-2-5-13)9-3-6-14-11(9)15-8/h3,6,8,10,12-13H,2,4-5,7H2,1H3/t8-,10?/m0/s1
InChIKeyARJNMHICOZNMKO-PEHGTWAWSA-N
XLogP2.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol (CID 81301803) is 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol is C[C@H]1CC(NCCCO)c2ccsc2S1.
What is the InChIKey of 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol?
The InChIKey is ARJNMHICOZNMKO-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-8-7-10(12-4-2-5-13)9-3-6-14-11(9)15-8/h3,6,8,10,12-13H,2,4-5,7H2,1H3/t8-,10?/m0/s1.
What are the key properties of 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol?
3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol has a molecular weight of 243.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol is sourced from PubChem (CID 81301803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).