1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine

C11H19NS — CID 13346864

IUPAC1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine
SMILESC1=C(/N2CCCC2)CCCSCC/1
InChIInChI=1S/C11H19NS/c1-2-8-12(7-1)11-5-3-9-13-10-4-6-11/h5H,1-4,6-10H2/b11-5+
InChIKeySPJLIYHLBRRGEE-VZUCSPMQSA-N
MW197.35 g/mol
LogP2.88
Rot. Bonds1

About 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine

1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine (PubChem CID 13346864) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine
PubChem CID13346864
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine
SMILESC1=C(/N2CCCC2)CCCSCC/1
InChIInChI=1S/C11H19NS/c1-2-8-12(7-1)11-5-3-9-13-10-4-6-11/h5H,1-4,6-10H2/b11-5+
InChIKeySPJLIYHLBRRGEE-VZUCSPMQSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine?
The IUPAC name of 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine (CID 13346864) is 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine.
What is the SMILES notation for 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine?
The canonical SMILES for 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine is C1=C(/N2CCCC2)CCCSCC/1.
What is the InChIKey of 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine?
The InChIKey is SPJLIYHLBRRGEE-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-8-12(7-1)11-5-3-9-13-10-4-6-11/h5H,1-4,6-10H2/b11-5+.
What are the key properties of 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine?
1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine has a molecular weight of 197.35 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-3,4,7,8-tetrahydro-2H-thiocin-5-yl]pyrrolidine is sourced from PubChem (CID 13346864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).