2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane

C14H18BrClS2 — CID 22421057

IUPAC2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(Br)c(Cl)c2)SC1
InChIInChI=1S/C14H18BrClS2/c1-14(2,3)10-7-17-13(18-8-10)9-4-5-11(15)12(16)6-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyQYVJRTVPYRMEGH-UHFFFAOYSA-N
MW365.79 g/mol
LogP6.24
Rot. Bonds1

About 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane

2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane (PubChem CID 22421057) has the molecular formula C14H18BrClS2 and a molecular weight of 365.79 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane
PubChem CID22421057
Molecular FormulaC14H18BrClS2
Molecular Weight365.79 g/mol
Exact Mass363.97
IUPAC Name2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(Br)c(Cl)c2)SC1
InChIInChI=1S/C14H18BrClS2/c1-14(2,3)10-7-17-13(18-8-10)9-4-5-11(15)12(16)6-9/h4-6,10,13H,7-8H2,1-3H3
InChIKeyQYVJRTVPYRMEGH-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.79
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane (CID 22421057) is 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane is CC(C)(C)C1CSC(c2ccc(Br)c(Cl)c2)SC1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane?
The InChIKey is QYVJRTVPYRMEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClS2/c1-14(2,3)10-7-17-13(18-8-10)9-4-5-11(15)12(16)6-9/h4-6,10,13H,7-8H2,1-3H3.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane?
2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane has a molecular weight of 365.79 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-5-tert-butyl-1,3-dithiane is sourced from PubChem (CID 22421057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).