(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine

C12H21NS — CID 7614083

IUPAC(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
SMILESC1CC[C@@H]2S[C@@H]3CCCC[C@H]3N[C@H]2C1
InChIInChI=1S/C12H21NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h9-13H,1-8H2/t9-,10+,11-,12+
InChIKeyMGTISLRHMWCSLR-BKUVIOGVSA-N
MW211.37 g/mol
LogP2.95
Rot. Bonds

About (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine

(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine (PubChem CID 7614083) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine.

Molecular Properties

Compound Name(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
PubChem CID7614083
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
SMILESC1CC[C@@H]2S[C@@H]3CCCC[C@H]3N[C@H]2C1
InChIInChI=1S/C12H21NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h9-13H,1-8H2/t9-,10+,11-,12+
InChIKeyMGTISLRHMWCSLR-BKUVIOGVSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine 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

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2-(1-methylpiperidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
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2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole
CID 22524102
4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-ylmethoxy)-2-methylcyclohexan-1-amine
CID 140689804
2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
CID 169290588
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The IUPAC name of (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine (CID 7614083) is (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine.
What is the SMILES notation for (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The canonical SMILES for (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine is C1CC[C@@H]2S[C@@H]3CCCC[C@H]3N[C@H]2C1.
What is the InChIKey of (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The InChIKey is MGTISLRHMWCSLR-BKUVIOGVSA-N. The full InChI is InChI=1S/C12H21NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h9-13H,1-8H2/t9-,10+,11-,12+.
What are the key properties of (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
(4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine has a molecular weight of 211.37 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,9aS,10aR)-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine is sourced from PubChem (CID 7614083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).