(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

C9H17NO2S — CID 101193026

IUPAC(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESCN1[C@@H]2CCCC[C@H]2CCS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-10-9-5-3-2-4-8(9)6-7-13(10,11)12/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeySVAIAJBEMAYYSA-DTWKUNHWSA-N
MW203.31 g/mol
LogP1.21
Rot. Bonds

About (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide

(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (PubChem CID 101193026) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.

Molecular Properties

Compound Name(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
PubChem CID101193026
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide
SMILESCN1[C@@H]2CCCC[C@H]2CCS1(=O)=O
InChIInChI=1S/C9H17NO2S/c1-10-9-5-3-2-4-8(9)6-7-13(10,11)12/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeySVAIAJBEMAYYSA-DTWKUNHWSA-N
XLogP1.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide with MolForge

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Related Compounds

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1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
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5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4,4-difluorohexane-3-sulfonic acid
CID 89153494
1-(1,1,2,2,3,3,4,4-octafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 126638171
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
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1-Ethyl-decahydroquinoline-8-sulfonyl fluoride
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1-Methyl-decahydroquinoline-8-sulfonyl fluoride
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1-Methylsulfinyldecahydroquinoline
CID 52921305
2-propan-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 57881448
(2R)-1-(cyclohexylmethylsulfonyl)-2-methylpiperidine
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The IUPAC name of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide (CID 101193026) is (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide.
What is the SMILES notation for (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The canonical SMILES for (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is CN1[C@@H]2CCCC[C@H]2CCS1(=O)=O.
What is the InChIKey of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
The InChIKey is SVAIAJBEMAYYSA-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-9-5-3-2-4-8(9)6-7-13(10,11)12/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide?
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide has a molecular weight of 203.31 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]thiazine 2,2-dioxide is sourced from PubChem (CID 101193026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).