(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one

C14H13NO2S — CID 101464493

IUPAC(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
SMILESO=C1CC[C@H]2[C@H](O)c3c(sc4ccccc34)CN12
InChIInChI=1S/C14H13NO2S/c16-12-6-5-9-14(17)13-8-3-1-2-4-10(8)18-11(13)7-15(9)12/h1-4,9,14,17H,5-7H2/t9-,14-/m0/s1
InChIKeyFMRIWNZJJFIHEG-XPTSAGLGSA-N
MW259.33 g/mol
LogP2.44
Rot. Bonds

About (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one

(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one (PubChem CID 101464493) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one.

Molecular Properties

Compound Name(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
PubChem CID101464493
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
SMILESO=C1CC[C@H]2[C@H](O)c3c(sc4ccccc34)CN12
InChIInChI=1S/C14H13NO2S/c16-12-6-5-9-14(17)13-8-3-1-2-4-10(8)18-11(13)7-15(9)12/h1-4,9,14,17H,5-7H2/t9-,14-/m0/s1
InChIKeyFMRIWNZJJFIHEG-XPTSAGLGSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The IUPAC name of (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one (CID 101464493) is (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one.
What is the SMILES notation for (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The canonical SMILES for (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one is O=C1CC[C@H]2[C@H](O)c3c(sc4ccccc34)CN12.
What is the InChIKey of (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
The InChIKey is FMRIWNZJJFIHEG-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-12-6-5-9-14(17)13-8-3-1-2-4-10(8)18-11(13)7-15(9)12/h1-4,9,14,17H,5-7H2/t9-,14-/m0/s1.
What are the key properties of (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one?
(3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one has a molecular weight of 259.33 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-4-hydroxy-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one is sourced from PubChem (CID 101464493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).