7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C14H21NO2S — CID 43155239

IUPAC7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)CCCS2(=O)=O
InChIInChI=1S/C14H21NO2S/c1-14(2,3)10-6-7-13-11(9-10)12(15)5-4-8-18(13,16)17/h6-7,9,12H,4-5,8,15H2,1-3H3
InChIKeyQWOQMFFQPBEKSI-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.55
Rot. Bonds

About 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43155239) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43155239
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESCC(C)(C)c1ccc2c(c1)C(N)CCCS2(=O)=O
InChIInChI=1S/C14H21NO2S/c1-14(2,3)10-6-7-13-11(9-10)12(15)5-4-8-18(13,16)17/h6-7,9,12H,4-5,8,15H2,1-3H3
InChIKeyQWOQMFFQPBEKSI-UHFFFAOYSA-N
XLogP2.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43155239) is 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is CC(C)(C)c1ccc2c(c1)C(N)CCCS2(=O)=O.
What is the InChIKey of 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is QWOQMFFQPBEKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)10-6-7-13-11(9-10)12(15)5-4-8-18(13,16)17/h6-7,9,12H,4-5,8,15H2,1-3H3.
What are the key properties of 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 267.39 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43155239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).