7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

C11H13Cl2NS — CID 12850677

IUPAC7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H13Cl2NS/c1-7-10-9(14-5-2-6-15-7)4-3-8(12)11(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyWODMTQIUQCQFNS-UHFFFAOYSA-N
MW262.20 g/mol
LogP4.60
Rot. Bonds

About 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine

7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (PubChem CID 12850677) has the molecular formula C11H13Cl2NS and a molecular weight of 262.20 g/mol. Its IUPAC name is 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.

Molecular Properties

Compound Name7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
PubChem CID12850677
Molecular FormulaC11H13Cl2NS
Molecular Weight262.20 g/mol
Exact Mass261.01
IUPAC Name7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine
SMILESCC1SCCCNc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C11H13Cl2NS/c1-7-10-9(14-5-2-6-15-7)4-3-8(12)11(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyWODMTQIUQCQFNS-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The IUPAC name of 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine (CID 12850677) is 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine.
What is the SMILES notation for 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The canonical SMILES for 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is CC1SCCCNc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
The InChIKey is WODMTQIUQCQFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c1-7-10-9(14-5-2-6-15-7)4-3-8(12)11(10)13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine?
7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine has a molecular weight of 262.20 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-6-methyl-2,3,4,6-tetrahydro-1H-5,1-benzothiazocine is sourced from PubChem (CID 12850677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).