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

C13H23NS — CID 7707595

IUPAC(4aS,5aR,9aS,10aR)-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-
InChIKeyLMQISICJISWBIV-FNFFVJSTSA-N
MW225.40 g/mol
LogP3.29
Rot. Bonds

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

(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (PubChem CID 7707595) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.

Molecular Properties

Compound Name(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
PubChem CID7707595
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(4aS,5aR,9aS,10aR)-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-
InChIKeyLMQISICJISWBIV-FNFFVJSTSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The IUPAC name of (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine (CID 7707595) is (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine.
What is the SMILES notation for (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The canonical SMILES for (4aS,5aR,9aS,10aR)-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,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
The InChIKey is LMQISICJISWBIV-FNFFVJSTSA-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-.
What are the key properties of (4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine?
(4aS,5aR,9aS,10aR)-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,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine is sourced from PubChem (CID 7707595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).