6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine

C10H17NS — CID 91482375

IUPAC6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
SMILESCC1=CCCC2SCCNC2C1
InChIInChI=1S/C10H17NS/c1-8-3-2-4-10-9(7-8)11-5-6-12-10/h3,9-11H,2,4-7H2,1H3
InChIKeyNWBWJWWSWULNQK-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.19
Rot. Bonds

About 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine

6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine (PubChem CID 91482375) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine.

Molecular Properties

Compound Name6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
PubChem CID91482375
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
SMILESCC1=CCCC2SCCNC2C1
InChIInChI=1S/C10H17NS/c1-8-3-2-4-10-9(7-8)11-5-6-12-10/h3,9-11H,2,4-7H2,1H3
InChIKeyNWBWJWWSWULNQK-UHFFFAOYSA-N
XLogP2.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine with MolForge

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Launch Full Analysis

Related Compounds

9-Thiabicyclo[3.3.1]non-6-en-2-amine, N-methyl-, endo-
CID 550870
(2S)-3-methylidene-2-(2-methylsulfanylethyl)piperidine
CID 89180058
6-Ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
CID 89272406
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
6-(Cyclohexen-1-ylsulfanylmethyl)piperidine-2-carbothialdehyde
CID 124009240
2-[(E)-2-methylsulfanylethenyl]-6-[(E)-prop-1-enyl]piperidine
CID 141949715
2,4,5,6,7,7a-Hexahydrothieno[3,2-c]pyridine;ethane
CID 144913842
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
CID 145587805
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584
(2R)-N-(cyclohexen-1-ylmethyl)-1-ethylsulfanylpropan-2-amine
CID 163672391
4-(3-Methylsulfanylpropylidene)piperidine
CID 163834760

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine?
The IUPAC name of 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine (CID 91482375) is 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine.
What is the SMILES notation for 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine?
The canonical SMILES for 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine is CC1=CCCC2SCCNC2C1.
What is the InChIKey of 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine?
The InChIKey is NWBWJWWSWULNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-8-3-2-4-10-9(7-8)11-5-6-12-10/h3,9-11H,2,4-7H2,1H3.
What are the key properties of 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine?
6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine has a molecular weight of 183.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine is sourced from PubChem (CID 91482375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).