7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide

C14H27NOS — CID 66227831

IUPAC7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide
SMILESCC1(C)CS(=O)C2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H27NOS/c1-13(2,3)10-6-7-11-12(8-10)17(16)9-14(4,5)15-11/h10-12,15H,6-9H2,1-5H3
InChIKeyXMTSKVBEOFQHFX-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.70
Rot. Bonds

About 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide

7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide (PubChem CID 66227831) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide.

Molecular Properties

Compound Name7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide
PubChem CID66227831
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Name7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide
SMILESCC1(C)CS(=O)C2CC(C(C)(C)C)CCC2N1
InChIInChI=1S/C14H27NOS/c1-13(2,3)10-6-7-11-12(8-10)17(16)9-14(4,5)15-11/h10-12,15H,6-9H2,1-5H3
InChIKeyXMTSKVBEOFQHFX-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tert-butyl-4-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1-oxide
CID 66233762
3-ethyl-7-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
CID 66231237
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2,3,5,5-tetramethyl-1,4-thiazinane 1-oxide
CID 66230400
(5R)-3-tert-butyl-1,1,5-trimethylcyclohexane
CID 59984592
6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 43185318
3-tert-butyl-1,1-dimethylcyclobutane;1,1,4,4-tetramethylcyclohexane
CID 158072169
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
6-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 153432381
4-(4-tert-butylcyclohexyl)azetidin-2-one
CID 104576003
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 135209925

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide?
The IUPAC name of 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide (CID 66227831) is 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide.
What is the SMILES notation for 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide?
The canonical SMILES for 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide is CC1(C)CS(=O)C2CC(C(C)(C)C)CCC2N1.
What is the InChIKey of 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide?
The InChIKey is XMTSKVBEOFQHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-13(2,3)10-6-7-11-12(8-10)17(16)9-14(4,5)15-11/h10-12,15H,6-9H2,1-5H3.
What are the key properties of 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide?
7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide has a molecular weight of 257.44 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1-oxide is sourced from PubChem (CID 66227831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).