2-phenyl-1,3-dithiane

C10H12S2 — CID 21547

IUPAC2-phenyl-1,3-dithiane
SMILESc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
InChIKeyGXKPARDRBFURON-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.56
Rot. Bonds1

About 2-phenyl-1,3-dithiane

2-phenyl-1,3-dithiane (PubChem CID 21547) has the molecular formula C10H12S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-phenyl-1,3-dithiane.

Molecular Properties

Compound Name2-phenyl-1,3-dithiane
PubChem CID21547
Molecular FormulaC10H12S2
Molecular Weight196.34 g/mol
Exact Mass196.04
IUPAC Name2-phenyl-1,3-dithiane
SMILESc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
InChIKeyGXKPARDRBFURON-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzyl Disulfide
CID 9012
Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl sulfoxide
CID 12116
Benzyl methyl disulfide
CID 12779
Benzyl methyl sulfide
CID 13016
2-Phenylethanethiol
CID 78126
Trisulfide, bis(phenylmethyl)
CID 122842
1,4-Benzenedimethanethiol
CID 66043
3-Phenylpropane-1-thiol
CID 90596
Benzyl phenyl sulfide
CID 13255
alpha-(Methylsulphinyl)toluene
CID 69991

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dithiane?
The IUPAC name of 2-phenyl-1,3-dithiane (CID 21547) is 2-phenyl-1,3-dithiane.
What is the SMILES notation for 2-phenyl-1,3-dithiane?
The canonical SMILES for 2-phenyl-1,3-dithiane is c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 2-phenyl-1,3-dithiane?
The InChIKey is GXKPARDRBFURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 2-phenyl-1,3-dithiane?
2-phenyl-1,3-dithiane has a molecular weight of 196.34 g/mol, XLogP of 3.56, 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-dithiane is sourced from PubChem (CID 21547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).