3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide

C15H29NO2S — CID 66216967

IUPAC3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
SMILESCC1CS(=O)(=O)C2CCCCCCCCCCC2N1
InChIInChI=1S/C15H29NO2S/c1-13-12-19(17,18)15-11-9-7-5-3-2-4-6-8-10-14(15)16-13/h13-16H,2-12H2,1H3
InChIKeyZMTADTRHVBIQIP-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.04
Rot. Bonds

About 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide

3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide (PubChem CID 66216967) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
PubChem CID66216967
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide
SMILESCC1CS(=O)(=O)C2CCCCCCCCCCC2N1
InChIInChI=1S/C15H29NO2S/c1-13-12-19(17,18)15-11-9-7-5-3-2-4-6-8-10-14(15)16-13/h13-16H,2-12H2,1H3
InChIKeyZMTADTRHVBIQIP-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide?
The IUPAC name of 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide (CID 66216967) is 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide is CC1CS(=O)(=O)C2CCCCCCCCCCC2N1.
What is the InChIKey of 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide?
The InChIKey is ZMTADTRHVBIQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-13-12-19(17,18)15-11-9-7-5-3-2-4-6-8-10-14(15)16-13/h13-16H,2-12H2,1H3.
What are the key properties of 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide?
3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide has a molecular weight of 287.47 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-2H-cyclododeca[b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 66216967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).