2-phenyl-1,3-dithiocane

C12H16S2 — CID 100958713

IUPAC2-phenyl-1,3-dithiocane
SMILESc1ccc(C2SCCCCCS2)cc1
InChIInChI=1S/C12H16S2/c1-3-7-11(8-4-1)12-13-9-5-2-6-10-14-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyKOCNUDSDWUNCPI-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.34
Rot. Bonds1

About 2-phenyl-1,3-dithiocane

2-phenyl-1,3-dithiocane (PubChem CID 100958713) has the molecular formula C12H16S2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-phenyl-1,3-dithiocane.

Molecular Properties

Compound Name2-phenyl-1,3-dithiocane
PubChem CID100958713
Molecular FormulaC12H16S2
Molecular Weight224.39 g/mol
Exact Mass224.07
IUPAC Name2-phenyl-1,3-dithiocane
SMILESc1ccc(C2SCCCCCS2)cc1
InChIInChI=1S/C12H16S2/c1-3-7-11(8-4-1)12-13-9-5-2-6-10-14-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyKOCNUDSDWUNCPI-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dithiocane?
The IUPAC name of 2-phenyl-1,3-dithiocane (CID 100958713) is 2-phenyl-1,3-dithiocane.
What is the SMILES notation for 2-phenyl-1,3-dithiocane?
The canonical SMILES for 2-phenyl-1,3-dithiocane is c1ccc(C2SCCCCCS2)cc1.
What is the InChIKey of 2-phenyl-1,3-dithiocane?
The InChIKey is KOCNUDSDWUNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2/c1-3-7-11(8-4-1)12-13-9-5-2-6-10-14-12/h1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of 2-phenyl-1,3-dithiocane?
2-phenyl-1,3-dithiocane has a molecular weight of 224.39 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dithiocane is sourced from PubChem (CID 100958713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).