2-benzyl-2,3,4,5,6,7-hexahydrothionine

C15H20S — CID 57165344

IUPAC2-benzyl-2,3,4,5,6,7-hexahydrothionine
SMILESC1=CSC(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H20S/c1-2-7-11-15(16-12-8-3-1)13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,1-3,7,11,13H2
InChIKeyICYNLOXOXITUTO-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.81
Rot. Bonds2

About 2-benzyl-2,3,4,5,6,7-hexahydrothionine

2-benzyl-2,3,4,5,6,7-hexahydrothionine (PubChem CID 57165344) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-benzyl-2,3,4,5,6,7-hexahydrothionine.

Molecular Properties

Compound Name2-benzyl-2,3,4,5,6,7-hexahydrothionine
PubChem CID57165344
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Name2-benzyl-2,3,4,5,6,7-hexahydrothionine
SMILESC1=CSC(Cc2ccccc2)CCCCC1
InChIInChI=1S/C15H20S/c1-2-7-11-15(16-12-8-3-1)13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,1-3,7,11,13H2
InChIKeyICYNLOXOXITUTO-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,3,4,5,6,7-hexahydrothionine?
The IUPAC name of 2-benzyl-2,3,4,5,6,7-hexahydrothionine (CID 57165344) is 2-benzyl-2,3,4,5,6,7-hexahydrothionine.
What is the SMILES notation for 2-benzyl-2,3,4,5,6,7-hexahydrothionine?
The canonical SMILES for 2-benzyl-2,3,4,5,6,7-hexahydrothionine is C1=CSC(Cc2ccccc2)CCCCC1.
What is the InChIKey of 2-benzyl-2,3,4,5,6,7-hexahydrothionine?
The InChIKey is ICYNLOXOXITUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S/c1-2-7-11-15(16-12-8-3-1)13-14-9-5-4-6-10-14/h4-6,8-10,12,15H,1-3,7,11,13H2.
What are the key properties of 2-benzyl-2,3,4,5,6,7-hexahydrothionine?
2-benzyl-2,3,4,5,6,7-hexahydrothionine has a molecular weight of 232.39 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,3,4,5,6,7-hexahydrothionine is sourced from PubChem (CID 57165344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).