2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide

C14H19BrOS2 — CID 54516993

IUPAC2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
SMILESCCCCC1(c2ccc(Br)cc2)SCCCS1=O
InChIInChI=1S/C14H19BrOS2/c1-2-3-9-14(17-10-4-11-18(14)16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyYNCALGIVCUATCG-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.68
Rot. Bonds4

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

2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide (PubChem CID 54516993) has the molecular formula C14H19BrOS2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
PubChem CID54516993
Molecular FormulaC14H19BrOS2
Molecular Weight347.34 g/mol
Exact Mass346.01
IUPAC Name2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
SMILESCCCCC1(c2ccc(Br)cc2)SCCCS1=O
InChIInChI=1S/C14H19BrOS2/c1-2-3-9-14(17-10-4-11-18(14)16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyYNCALGIVCUATCG-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide?
The IUPAC name of 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide (CID 54516993) is 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide is CCCCC1(c2ccc(Br)cc2)SCCCS1=O.
What is the InChIKey of 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide?
The InChIKey is YNCALGIVCUATCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS2/c1-2-3-9-14(17-10-4-11-18(14)16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide?
2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide has a molecular weight of 347.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 54516993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).