(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

C17H21N3O2S — CID 118551623

IUPAC(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESCC[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4ccsc4c32)CO1
InChIInChI=1S/C17H21N3O2S/c1-3-12-5-4-11(9-22-12)20-15-14(19-17(20)10(2)21)8-18-13-6-7-23-16(13)15/h6-8,10-12,21H,3-5,9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyHXAOBWJMXXBYKJ-WOPDTQHZSA-N
MW331.44 g/mol
LogP3.83
Rot. Bonds3

About (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (PubChem CID 118551623) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
PubChem CID118551623
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESCC[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4ccsc4c32)CO1
InChIInChI=1S/C17H21N3O2S/c1-3-12-5-4-11(9-22-12)20-15-14(19-17(20)10(2)21)8-18-13-6-7-23-16(13)15/h6-8,10-12,21H,3-5,9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyHXAOBWJMXXBYKJ-WOPDTQHZSA-N
XLogP3.83
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (CID 118551623) is (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is CC[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4ccsc4c32)CO1.
What is the InChIKey of (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The InChIKey is HXAOBWJMXXBYKJ-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-12-5-4-11(9-22-12)20-15-14(19-17(20)10(2)21)8-18-13-6-7-23-16(13)15/h6-8,10-12,21H,3-5,9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
(1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol has a molecular weight of 331.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(3S,6S)-6-ethyloxan-3-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is sourced from PubChem (CID 118551623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).