1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C13H19NO2S — CID 43538900

IUPAC1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO2S/c1-2-9-14-12-7-5-10-17(15,16)13-8-4-3-6-11(12)13/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3
InChIKeyBOTMFKMQMYGFSM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.29
Rot. Bonds3

About 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43538900) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43538900
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCCCNC1CCCS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19NO2S/c1-2-9-14-12-7-5-10-17(15,16)13-8-4-3-6-11(12)13/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3
InChIKeyBOTMFKMQMYGFSM-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43538900) is 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CCCNC1CCCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is BOTMFKMQMYGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-9-14-12-7-5-10-17(15,16)13-8-4-3-6-11(12)13/h3-4,6,8,12,14H,2,5,7,9-10H2,1H3.
What are the key properties of 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).