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

C14H19BrS2 — CID 22421012

IUPAC2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(Br)cc2)SC1
InChIInChI=1S/C14H19BrS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyCGDRQCPHUMDROP-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.59
Rot. Bonds1

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

2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane (PubChem CID 22421012) has the molecular formula C14H19BrS2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane
PubChem CID22421012
Molecular FormulaC14H19BrS2
Molecular Weight331.34 g/mol
Exact Mass330.01
IUPAC Name2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(Br)cc2)SC1
InChIInChI=1S/C14H19BrS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyCGDRQCPHUMDROP-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane?
The IUPAC name of 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane (CID 22421012) is 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane.
What is the SMILES notation for 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane?
The canonical SMILES for 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane is CC(C)(C)C1CSC(c2ccc(Br)cc2)SC1.
What is the InChIKey of 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane?
The InChIKey is CGDRQCPHUMDROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane?
2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane has a molecular weight of 331.34 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane is sourced from PubChem (CID 22421012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).