2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane

C15H20S4 — CID 10592414

IUPAC2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane
SMILESCc1cc(C2SCCCS2)cc(C2SCCCS2)c1
InChIInChI=1S/C15H20S4/c1-11-8-12(14-16-4-2-5-17-14)10-13(9-11)15-18-6-3-7-19-15/h8-10,14-15H,2-7H2,1H3
InChIKeyAZGXLGSCCZFBNH-UHFFFAOYSA-N
MW328.59 g/mol
LogP5.73
Rot. Bonds2

About 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane

2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane (PubChem CID 10592414) has the molecular formula C15H20S4 and a molecular weight of 328.59 g/mol. Its IUPAC name is 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane
PubChem CID10592414
Molecular FormulaC15H20S4
Molecular Weight328.59 g/mol
Exact Mass328.04
IUPAC Name2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane
SMILESCc1cc(C2SCCCS2)cc(C2SCCCS2)c1
InChIInChI=1S/C15H20S4/c1-11-8-12(14-16-4-2-5-17-14)10-13(9-11)15-18-6-3-7-19-15/h8-10,14-15H,2-7H2,1H3
InChIKeyAZGXLGSCCZFBNH-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane?
The IUPAC name of 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane (CID 10592414) is 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane.
What is the SMILES notation for 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane?
The canonical SMILES for 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane is Cc1cc(C2SCCCS2)cc(C2SCCCS2)c1.
What is the InChIKey of 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane?
The InChIKey is AZGXLGSCCZFBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S4/c1-11-8-12(14-16-4-2-5-17-14)10-13(9-11)15-18-6-3-7-19-15/h8-10,14-15H,2-7H2,1H3.
What are the key properties of 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane?
2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane has a molecular weight of 328.59 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dithian-2-yl)-5-methylphenyl]-1,3-dithiane is sourced from PubChem (CID 10592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).