2-methyl-2-phenyl-1,3-dithiane

C11H14S2 — CID 22788

IUPAC2-methyl-2-phenyl-1,3-dithiane
SMILESCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyCAVORIBXCDTNBO-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.73
Rot. Bonds1

About 2-methyl-2-phenyl-1,3-dithiane

2-methyl-2-phenyl-1,3-dithiane (PubChem CID 22788) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1,3-dithiane.

Molecular Properties

Compound Name2-methyl-2-phenyl-1,3-dithiane
PubChem CID22788
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-methyl-2-phenyl-1,3-dithiane
SMILESCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyCAVORIBXCDTNBO-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzyl Disulfide
CID 9012
Dibenzyl sulfide
CID 10867
Benzyl methyl disulfide
CID 12779
1-Phenylethanethiol
CID 141850
Benzyl methyl sulfide
CID 13016
2-Phenylethanethiol
CID 78126
Trisulfide, bis(phenylmethyl)
CID 122842
3-Phenylpropane-1-thiol
CID 90596
2-Phenyl-1,3-dithiane
CID 21547
alpha-(Methylsulphinyl)toluene
CID 69991
Benzyl Chloromethyl Sulfide
CID 319930
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-1,3-dithiane?
The IUPAC name of 2-methyl-2-phenyl-1,3-dithiane (CID 22788) is 2-methyl-2-phenyl-1,3-dithiane.
What is the SMILES notation for 2-methyl-2-phenyl-1,3-dithiane?
The canonical SMILES for 2-methyl-2-phenyl-1,3-dithiane is CC1(c2ccccc2)SCCCS1.
What is the InChIKey of 2-methyl-2-phenyl-1,3-dithiane?
The InChIKey is CAVORIBXCDTNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 2-methyl-2-phenyl-1,3-dithiane?
2-methyl-2-phenyl-1,3-dithiane has a molecular weight of 210.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1,3-dithiane is sourced from PubChem (CID 22788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).