N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide

C16H15NOS2 — CID 2819047

IUPACN-[4-(1,3-dithiolan-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C16H15NOS2/c18-15(12-4-2-1-3-5-12)17-14-8-6-13(7-9-14)16-19-10-11-20-16/h1-9,16H,10-11H2,(H,17,18)
InChIKeyCOMQGLYKWLBFQB-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.42
Rot. Bonds3

About N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide

N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide (PubChem CID 2819047) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-dithiolan-2-yl)phenyl]benzamide
PubChem CID2819047
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC NameN-[4-(1,3-dithiolan-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1
InChIInChI=1S/C16H15NOS2/c18-15(12-4-2-1-3-5-12)17-14-8-6-13(7-9-14)16-19-10-11-20-16/h1-9,16H,10-11H2,(H,17,18)
InChIKeyCOMQGLYKWLBFQB-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide?
The IUPAC name of N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide (CID 2819047) is N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide?
The canonical SMILES for N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide is O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1.
What is the InChIKey of N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide?
The InChIKey is COMQGLYKWLBFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS2/c18-15(12-4-2-1-3-5-12)17-14-8-6-13(7-9-14)16-19-10-11-20-16/h1-9,16H,10-11H2,(H,17,18).
What are the key properties of N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide?
N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide has a molecular weight of 301.44 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dithiolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 2819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).