8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C13H17Cl2NS — CID 107311219

IUPAC8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2ccc(Cl)c(Cl)c2CSCC1C
InChIInChI=1S/C13H17Cl2NS/c1-3-16-13-8(2)6-17-7-10-9(13)4-5-11(14)12(10)15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyZEKYMZXLYDJEPR-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.53
Rot. Bonds2

About 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 107311219) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID107311219
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1c2ccc(Cl)c(Cl)c2CSCC1C
InChIInChI=1S/C13H17Cl2NS/c1-3-16-13-8(2)6-17-7-10-9(13)4-5-11(14)12(10)15/h4-5,8,13,16H,3,6-7H2,1-2H3
InChIKeyZEKYMZXLYDJEPR-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 107311219) is 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1c2ccc(Cl)c(Cl)c2CSCC1C.
What is the InChIKey of 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is ZEKYMZXLYDJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-3-16-13-8(2)6-17-7-10-9(13)4-5-11(14)12(10)15/h4-5,8,13,16H,3,6-7H2,1-2H3.
What are the key properties of 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 290.26 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 107311219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).