(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine

C13H23NS — CID 11913752

IUPAC(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
SMILESCN1[C@H]2CCCC[C@@H]2S[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h10-13H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyLMQISICJISWBIV-ZDEQEGDKSA-N
MW225.40 g/mol
LogP3.29
Rot. Bonds

About (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine

(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (PubChem CID 11913752) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.

Molecular Properties

Compound Name(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
PubChem CID11913752
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
SMILESCN1[C@H]2CCCC[C@@H]2S[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H23NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h10-13H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1
InChIKeyLMQISICJISWBIV-ZDEQEGDKSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine with MolForge

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Related Compounds

(4aS,5aS,9aR,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707597
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595
ethane;8-methyl-8-azabicyclo[5.1.0]octane
CID 90889945
5,10-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenazine
CID 58400586
1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone
CID 658943
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713
15,20-dithia-1,8-diazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosane
CID 123403564
5-methyl-5-azabicyclo[2.1.0]pentane
CID 102031260
(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
CID 100964186
(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 23266418
2-[3-[(1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl)oxy]butan-2-yloxy]-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 102113066
(4aR,8aS,9aS,10aR)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridin-9-ol
CID 125496028

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The IUPAC name of (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (CID 11913752) is (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.
What is the SMILES notation for (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The canonical SMILES for (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine is CN1[C@H]2CCCC[C@@H]2S[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The InChIKey is LMQISICJISWBIV-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H23NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h10-13H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine has a molecular weight of 225.40 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine is sourced from PubChem (CID 11913752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).