7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine

C11H19NS2 — CID 167301158

IUPAC7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine
SMILESCSCC12CCCN1C1CSCC1C2
InChIInChI=1S/C11H19NS2/c1-13-8-11-3-2-4-12(11)10-7-14-6-9(10)5-11/h9-10H,2-8H2,1H3
InChIKeyNTDVNWZXAFAMBR-UHFFFAOYSA-N
MW229.41 g/mol
LogP2.32
Rot. Bonds2

About 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine

7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine (PubChem CID 167301158) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine.

Molecular Properties

Compound Name7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine
PubChem CID167301158
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine
SMILESCSCC12CCCN1C1CSCC1C2
InChIInChI=1S/C11H19NS2/c1-13-8-11-3-2-4-12(11)10-7-14-6-9(10)5-11/h9-10H,2-8H2,1H3
InChIKeyNTDVNWZXAFAMBR-UHFFFAOYSA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine?
The IUPAC name of 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine (CID 167301158) is 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine.
What is the SMILES notation for 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine?
The canonical SMILES for 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine is CSCC12CCCN1C1CSCC1C2.
What is the InChIKey of 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine?
The InChIKey is NTDVNWZXAFAMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-13-8-11-3-2-4-12(11)10-7-14-6-9(10)5-11/h9-10H,2-8H2,1H3.
What are the key properties of 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine?
7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine has a molecular weight of 229.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(methylsulfanylmethyl)-1,3,3a,5,6,7,8,8a-octahydrothieno[3,4-b]pyrrolizine is sourced from PubChem (CID 167301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).