(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine

C14H15NS — CID 101464496

IUPAC(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine
SMILESc1ccc2c3c(sc2c1)CN1CCC[C@H]1C3
InChIInChI=1S/C14H15NS/c1-2-6-13-11(5-1)12-8-10-4-3-7-15(10)9-14(12)16-13/h1-2,5-6,10H,3-4,7-9H2/t10-/m0/s1
InChIKeyCMNSOZQFVZBLFT-JTQLQIEISA-N
MW229.35 g/mol
LogP3.42
Rot. Bonds

About (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine

(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine (PubChem CID 101464496) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine.

Molecular Properties

Compound Name(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine
PubChem CID101464496
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine
SMILESc1ccc2c3c(sc2c1)CN1CCC[C@H]1C3
InChIInChI=1S/C14H15NS/c1-2-6-13-11(5-1)12-8-10-4-3-7-15(10)9-14(12)16-13/h1-2,5-6,10H,3-4,7-9H2/t10-/m0/s1
InChIKeyCMNSOZQFVZBLFT-JTQLQIEISA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine?
The IUPAC name of (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine (CID 101464496) is (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine.
What is the SMILES notation for (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine?
The canonical SMILES for (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine is c1ccc2c3c(sc2c1)CN1CCC[C@H]1C3.
What is the InChIKey of (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine?
The InChIKey is CMNSOZQFVZBLFT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NS/c1-2-6-13-11(5-1)12-8-10-4-3-7-15(10)9-14(12)16-13/h1-2,5-6,10H,3-4,7-9H2/t10-/m0/s1.
What are the key properties of (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine?
(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine has a molecular weight of 229.35 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine is sourced from PubChem (CID 101464496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).