6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide

C10H12ClNO3S — CID 13249944

IUPAC6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide
SMILESO=S1OCCN(c2cccc(Cl)c2)CCO1
InChIInChI=1S/C10H12ClNO3S/c11-9-2-1-3-10(8-9)12-4-6-14-16(13)15-7-5-12/h1-3,8H,4-7H2
InChIKeyJFVHXVBBEHFKJQ-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.77
Rot. Bonds1

About 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide

6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide (PubChem CID 13249944) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide
PubChem CID13249944
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide
SMILESO=S1OCCN(c2cccc(Cl)c2)CCO1
InChIInChI=1S/C10H12ClNO3S/c11-9-2-1-3-10(8-9)12-4-6-14-16(13)15-7-5-12/h1-3,8H,4-7H2
InChIKeyJFVHXVBBEHFKJQ-UHFFFAOYSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide?
The IUPAC name of 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide (CID 13249944) is 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide.
What is the SMILES notation for 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide?
The canonical SMILES for 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide is O=S1OCCN(c2cccc(Cl)c2)CCO1.
What is the InChIKey of 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide?
The InChIKey is JFVHXVBBEHFKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c11-9-2-1-3-10(8-9)12-4-6-14-16(13)15-7-5-12/h1-3,8H,4-7H2.
What are the key properties of 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide?
6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide has a molecular weight of 261.73 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-1,3,2,6-dioxathiazocane 2-oxide is sourced from PubChem (CID 13249944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).