4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine

C12H19NS — CID 143083458

IUPAC4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine
SMILESCC1C=CC=C2SCCNC2(C)C1C
InChIInChI=1S/C12H19NS/c1-9-5-4-6-11-12(3,10(9)2)13-7-8-14-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyKRMYFGJZGOUIKQ-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.81
Rot. Bonds

About 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine

4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine (PubChem CID 143083458) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine.

Molecular Properties

Compound Name4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine
PubChem CID143083458
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine
SMILESCC1C=CC=C2SCCNC2(C)C1C
InChIInChI=1S/C12H19NS/c1-9-5-4-6-11-12(3,10(9)2)13-7-8-14-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyKRMYFGJZGOUIKQ-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
3,5-Dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine
CID 123962193
N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine
CID 134310090
4-(2-Methylsulfanylcyclohepta-2,4,6-trien-1-yl)piperidine
CID 142113294
ethane;4-ethyl-3-[(Z)-prop-1-enyl]-1-thia-8-azaspiro[4.5]dec-3-ene
CID 142139244
4-[(3Z)-3-methylsulfanylhexa-3,5-dien-2-yl]piperidine
CID 144285072
2-methyl-2-[methylsulfanyl(piperidin-4-yl)methyl]-1H-pyridine
CID 164011247
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine;ethane
CID 166104304
4-ethyl-3-[(Z)-prop-1-enyl]-1-thia-8-azaspiro[4.5]dec-3-ene
CID 142139245
3-(Cyclohexa-1,5-dien-1-ylsulfanylmethyl)piperidine
CID 166104305

Frequently Asked Questions

What is the IUPAC name of 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine?
The IUPAC name of 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine (CID 143083458) is 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine.
What is the SMILES notation for 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine?
The canonical SMILES for 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine is CC1C=CC=C2SCCNC2(C)C1C.
What is the InChIKey of 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine?
The InChIKey is KRMYFGJZGOUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9-5-4-6-11-12(3,10(9)2)13-7-8-14-11/h4-6,9-10,13H,7-8H2,1-3H3.
What are the key properties of 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine?
4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine has a molecular weight of 209.36 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6-trimethyl-3,4,5,6-tetrahydro-2H-cyclohepta[b][1,4]thiazine is sourced from PubChem (CID 143083458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).