1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane

C15H17IN2OS — CID 90315986

IUPAC1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane
SMILESO=S(c1cccc2c(I)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17IN2OS/c16-14-6-1-5-13-12(14)4-2-7-15(13)20(19)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyXVRDUDJKNJQFNS-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.76
Rot. Bonds2

About 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane

1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane (PubChem CID 90315986) has the molecular formula C15H17IN2OS and a molecular weight of 400.29 g/mol. Its IUPAC name is 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane
PubChem CID90315986
Molecular FormulaC15H17IN2OS
Molecular Weight400.29 g/mol
Exact Mass400.01
IUPAC Name1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane
SMILESO=S(c1cccc2c(I)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17IN2OS/c16-14-6-1-5-13-12(14)4-2-7-15(13)20(19)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyXVRDUDJKNJQFNS-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane?
The IUPAC name of 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane (CID 90315986) is 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane.
What is the SMILES notation for 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane?
The canonical SMILES for 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane is O=S(c1cccc2c(I)cccc12)N1CCCNCC1.
What is the InChIKey of 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane?
The InChIKey is XVRDUDJKNJQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2OS/c16-14-6-1-5-13-12(14)4-2-7-15(13)20(19)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2.
What are the key properties of 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane?
1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane has a molecular weight of 400.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodonaphthalen-1-yl)sulfinyl-1,4-diazepane is sourced from PubChem (CID 90315986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).