1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide

C9H17NO2S — CID 118170346

IUPAC1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide
SMILESO=S1(=O)CCC2CCCCC2CN1
InChIInChI=1S/C9H17NO2S/c11-13(12)6-5-8-3-1-2-4-9(8)7-10-13/h8-10H,1-7H2
InChIKeyRXGHOQQAUZJPER-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.12
Rot. Bonds

About 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide

1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide (PubChem CID 118170346) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide.

Molecular Properties

Compound Name1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide
PubChem CID118170346
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide
SMILESO=S1(=O)CCC2CCCCC2CN1
InChIInChI=1S/C9H17NO2S/c11-13(12)6-5-8-3-1-2-4-9(8)7-10-13/h8-10H,1-7H2
InChIKeyRXGHOQQAUZJPER-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide?
The IUPAC name of 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide (CID 118170346) is 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide.
What is the SMILES notation for 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide?
The canonical SMILES for 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide is O=S1(=O)CCC2CCCCC2CN1.
What is the InChIKey of 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide?
The InChIKey is RXGHOQQAUZJPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c11-13(12)6-5-8-3-1-2-4-9(8)7-10-13/h8-10H,1-7H2.
What are the key properties of 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide?
1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide has a molecular weight of 203.31 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,5a,6,7,8,9,9a-decahydrobenzo[d]thiazepine 3,3-dioxide is sourced from PubChem (CID 118170346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).