3-(3,4-dichlorophenyl)-1,4-thiazepane

C11H13Cl2NS — CID 66219260

IUPAC3-(3,4-dichlorophenyl)-1,4-thiazepane
SMILESClc1ccc(C2CSCCCN2)cc1Cl
InChIInChI=1S/C11H13Cl2NS/c12-9-3-2-8(6-10(9)13)11-7-15-5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyVEFAPNMKVWLSLC-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.76
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-1,4-thiazepane

3-(3,4-dichlorophenyl)-1,4-thiazepane (PubChem CID 66219260) has the molecular formula C11H13Cl2NS and a molecular weight of 262.20 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1,4-thiazepane
PubChem CID66219260
Molecular FormulaC11H13Cl2NS
Molecular Weight262.20 g/mol
Exact Mass261.01
IUPAC Name3-(3,4-dichlorophenyl)-1,4-thiazepane
SMILESClc1ccc(C2CSCCCN2)cc1Cl
InChIInChI=1S/C11H13Cl2NS/c12-9-3-2-8(6-10(9)13)11-7-15-5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyVEFAPNMKVWLSLC-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1,4-thiazepane?
The IUPAC name of 3-(3,4-dichlorophenyl)-1,4-thiazepane (CID 66219260) is 3-(3,4-dichlorophenyl)-1,4-thiazepane.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1,4-thiazepane?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1,4-thiazepane is Clc1ccc(C2CSCCCN2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1,4-thiazepane?
The InChIKey is VEFAPNMKVWLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c12-9-3-2-8(6-10(9)13)11-7-15-5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2.
What are the key properties of 3-(3,4-dichlorophenyl)-1,4-thiazepane?
3-(3,4-dichlorophenyl)-1,4-thiazepane has a molecular weight of 262.20 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1,4-thiazepane is sourced from PubChem (CID 66219260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).