2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane

C13H15ClS2 — CID 175257743

IUPAC2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
SMILESCc1ccc(C(Cl)=CC2SCCCS2)cc1
InChIInChI=1S/C13H15ClS2/c1-10-3-5-11(6-4-10)12(14)9-13-15-7-2-8-16-13/h3-6,9,13H,2,7-8H2,1H3
InChIKeyWYCOWUQNMRBDIQ-UHFFFAOYSA-N
MW270.85 g/mol
LogP4.77
Rot. Bonds2

About 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane

2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane (PubChem CID 175257743) has the molecular formula C13H15ClS2 and a molecular weight of 270.85 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
PubChem CID175257743
Molecular FormulaC13H15ClS2
Molecular Weight270.85 g/mol
Exact Mass270.03
IUPAC Name2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
SMILESCc1ccc(C(Cl)=CC2SCCCS2)cc1
InChIInChI=1S/C13H15ClS2/c1-10-3-5-11(6-4-10)12(14)9-13-15-7-2-8-16-13/h3-6,9,13H,2,7-8H2,1H3
InChIKeyWYCOWUQNMRBDIQ-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.85
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane?
The IUPAC name of 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane (CID 175257743) is 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane.
What is the SMILES notation for 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane?
The canonical SMILES for 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane is Cc1ccc(C(Cl)=CC2SCCCS2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane?
The InChIKey is WYCOWUQNMRBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClS2/c1-10-3-5-11(6-4-10)12(14)9-13-15-7-2-8-16-13/h3-6,9,13H,2,7-8H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane?
2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane has a molecular weight of 270.85 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane is sourced from PubChem (CID 175257743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).