2-(4-methylphenyl)-1,3-dithiane

C11H14S2 — CID 4096585

IUPAC2-(4-methylphenyl)-1,3-dithiane
SMILESCc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H14S2/c1-9-3-5-10(6-4-9)11-12-7-2-8-13-11/h3-6,11H,2,7-8H2,1H3
InChIKeyBPAHUGKAEMGTSH-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.86
Rot. Bonds1

About 2-(4-methylphenyl)-1,3-dithiane

2-(4-methylphenyl)-1,3-dithiane (PubChem CID 4096585) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3-dithiane
PubChem CID4096585
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-(4-methylphenyl)-1,3-dithiane
SMILESCc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H14S2/c1-9-3-5-10(6-4-9)11-12-7-2-8-13-11/h3-6,11H,2,7-8H2,1H3
InChIKeyBPAHUGKAEMGTSH-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3-dithiane?
The IUPAC name of 2-(4-methylphenyl)-1,3-dithiane (CID 4096585) is 2-(4-methylphenyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-methylphenyl)-1,3-dithiane?
The canonical SMILES for 2-(4-methylphenyl)-1,3-dithiane is Cc1ccc(C2SCCCS2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3-dithiane?
The InChIKey is BPAHUGKAEMGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-9-3-5-10(6-4-9)11-12-7-2-8-13-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1,3-dithiane?
2-(4-methylphenyl)-1,3-dithiane has a molecular weight of 210.37 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3-dithiane is sourced from PubChem (CID 4096585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).