13-phenyl-1,5,9-trithia-13-azacyclohexadecane

C18H29NS3 — CID 44623274

IUPAC13-phenyl-1,5,9-trithia-13-azacyclohexadecane
SMILESc1ccc(N2CCCSCCCSCCCSCCC2)cc1
InChIInChI=1S/C18H29NS3/c1-2-8-18(9-3-1)19-10-4-12-20-14-6-16-22-17-7-15-21-13-5-11-19/h1-3,8-9H,4-7,10-17H2
InChIKeyWHASTMJHFVPRHU-UHFFFAOYSA-N
MW355.64 g/mol
LogP5.27
Rot. Bonds1

About 13-phenyl-1,5,9-trithia-13-azacyclohexadecane

13-phenyl-1,5,9-trithia-13-azacyclohexadecane (PubChem CID 44623274) has the molecular formula C18H29NS3 and a molecular weight of 355.64 g/mol. Its IUPAC name is 13-phenyl-1,5,9-trithia-13-azacyclohexadecane.

Molecular Properties

Compound Name13-phenyl-1,5,9-trithia-13-azacyclohexadecane
PubChem CID44623274
Molecular FormulaC18H29NS3
Molecular Weight355.64 g/mol
Exact Mass355.15
IUPAC Name13-phenyl-1,5,9-trithia-13-azacyclohexadecane
SMILESc1ccc(N2CCCSCCCSCCCSCCC2)cc1
InChIInChI=1S/C18H29NS3/c1-2-8-18(9-3-1)19-10-4-12-20-14-6-16-22-17-7-15-21-13-5-11-19/h1-3,8-9H,4-7,10-17H2
InChIKeyWHASTMJHFVPRHU-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.64
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-1,5,9-trithia-13-azacyclohexadecane?
The IUPAC name of 13-phenyl-1,5,9-trithia-13-azacyclohexadecane (CID 44623274) is 13-phenyl-1,5,9-trithia-13-azacyclohexadecane.
What is the SMILES notation for 13-phenyl-1,5,9-trithia-13-azacyclohexadecane?
The canonical SMILES for 13-phenyl-1,5,9-trithia-13-azacyclohexadecane is c1ccc(N2CCCSCCCSCCCSCCC2)cc1.
What is the InChIKey of 13-phenyl-1,5,9-trithia-13-azacyclohexadecane?
The InChIKey is WHASTMJHFVPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS3/c1-2-8-18(9-3-1)19-10-4-12-20-14-6-16-22-17-7-15-21-13-5-11-19/h1-3,8-9H,4-7,10-17H2.
What are the key properties of 13-phenyl-1,5,9-trithia-13-azacyclohexadecane?
13-phenyl-1,5,9-trithia-13-azacyclohexadecane has a molecular weight of 355.64 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-1,5,9-trithia-13-azacyclohexadecane is sourced from PubChem (CID 44623274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).