7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C11H13Cl2NS — CID 82887765

IUPAC7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CSCc2c(Cl)cc(Cl)cc2C1N
InChIInChI=1S/C11H13Cl2NS/c1-6-4-15-5-9-8(11(6)14)2-7(12)3-10(9)13/h2-3,6,11H,4-5,14H2,1H3
InChIKeyIGMAOECKOMYTLY-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.88
Rot. Bonds

About 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82887765) has the molecular formula C11H13Cl2NS and a molecular weight of 262.20 g/mol. Its IUPAC name is 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82887765
Molecular FormulaC11H13Cl2NS
Molecular Weight262.20 g/mol
Exact Mass261.01
IUPAC Name7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCC1CSCc2c(Cl)cc(Cl)cc2C1N
InChIInChI=1S/C11H13Cl2NS/c1-6-4-15-5-9-8(11(6)14)2-7(12)3-10(9)13/h2-3,6,11H,4-5,14H2,1H3
InChIKeyIGMAOECKOMYTLY-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82887765) is 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CC1CSCc2c(Cl)cc(Cl)cc2C1N.
What is the InChIKey of 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is IGMAOECKOMYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c1-6-4-15-5-9-8(11(6)14)2-7(12)3-10(9)13/h2-3,6,11H,4-5,14H2,1H3.
What are the key properties of 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 262.20 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82887765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).