2-(4-chlorophenyl)-1,3-dithiane

C10H11ClS2 — CID 25199

IUPAC2-(4-chlorophenyl)-1,3-dithiane
SMILESClc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2
InChIKeyDMMIKGLVFJCJDY-UHFFFAOYSA-N
MW230.78 g/mol
LogP4.21
Rot. Bonds1

About 2-(4-chlorophenyl)-1,3-dithiane

2-(4-chlorophenyl)-1,3-dithiane (PubChem CID 25199) has the molecular formula C10H11ClS2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-dithiane
PubChem CID25199
Molecular FormulaC10H11ClS2
Molecular Weight230.78 g/mol
Exact Mass230.00
IUPAC Name2-(4-chlorophenyl)-1,3-dithiane
SMILESClc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2
InChIKeyDMMIKGLVFJCJDY-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-dithiane?
The IUPAC name of 2-(4-chlorophenyl)-1,3-dithiane (CID 25199) is 2-(4-chlorophenyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-dithiane?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-dithiane is Clc1ccc(C2SCCCS2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-dithiane?
The InChIKey is DMMIKGLVFJCJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2.
What are the key properties of 2-(4-chlorophenyl)-1,3-dithiane?
2-(4-chlorophenyl)-1,3-dithiane has a molecular weight of 230.78 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-dithiane is sourced from PubChem (CID 25199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).