4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

C9H17NO2S2 — CID 127432155

IUPAC4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCS(=O)(=O)N1CCSC2CCCCC21
InChIInChI=1S/C9H17NO2S2/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3
InChIKeyRMNQXEYKGXZYDJ-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.31
Rot. Bonds1

About 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (PubChem CID 127432155) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.

Molecular Properties

Compound Name4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
PubChem CID127432155
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESCS(=O)(=O)N1CCSC2CCCCC21
InChIInChI=1S/C9H17NO2S2/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3
InChIKeyRMNQXEYKGXZYDJ-UHFFFAOYSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The IUPAC name of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (CID 127432155) is 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.
What is the SMILES notation for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The canonical SMILES for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is CS(=O)(=O)N1CCSC2CCCCC21.
What is the InChIKey of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The InChIKey is RMNQXEYKGXZYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-14(11,12)10-6-7-13-9-5-3-2-4-8(9)10/h8-9H,2-7H2,1H3.
What are the key properties of 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine has a molecular weight of 235.37 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is sourced from PubChem (CID 127432155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).