10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane

C15H21F2NS3 — CID 101270130

IUPAC10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
SMILESFc1cc(F)cc(CN2CCSCCSCCSCC2)c1
InChIInChI=1S/C15H21F2NS3/c16-14-9-13(10-15(17)11-14)12-18-1-3-19-5-7-21-8-6-20-4-2-18/h9-11H,1-8,12H2
InChIKeyAETVUEKBYRGZHI-UHFFFAOYSA-N
MW349.54 g/mol
LogP3.98
Rot. Bonds2

About 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane

10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane (PubChem CID 101270130) has the molecular formula C15H21F2NS3 and a molecular weight of 349.54 g/mol. Its IUPAC name is 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane.

Molecular Properties

Compound Name10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
PubChem CID101270130
Molecular FormulaC15H21F2NS3
Molecular Weight349.54 g/mol
Exact Mass349.08
IUPAC Name10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
SMILESFc1cc(F)cc(CN2CCSCCSCCSCC2)c1
InChIInChI=1S/C15H21F2NS3/c16-14-9-13(10-15(17)11-14)12-18-1-3-19-5-7-21-8-6-20-4-2-18/h9-11H,1-8,12H2
InChIKeyAETVUEKBYRGZHI-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane?
The IUPAC name of 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane (CID 101270130) is 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane.
What is the SMILES notation for 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane?
The canonical SMILES for 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane is Fc1cc(F)cc(CN2CCSCCSCCSCC2)c1.
What is the InChIKey of 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane?
The InChIKey is AETVUEKBYRGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NS3/c16-14-9-13(10-15(17)11-14)12-18-1-3-19-5-7-21-8-6-20-4-2-18/h9-11H,1-8,12H2.
What are the key properties of 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane?
10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane has a molecular weight of 349.54 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane is sourced from PubChem (CID 101270130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).