1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine

C14H25NS — CID 140595547

IUPAC1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
SMILESCC1CCCC2SC3CCCC(C)C3NC12
InChIInChI=1S/C14H25NS/c1-9-5-3-7-11-13(9)15-14-10(2)6-4-8-12(14)16-11/h9-15H,3-8H2,1-2H3
InChIKeyNRQWYKSUPOPMNJ-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.44
Rot. Bonds

About 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine

1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine (PubChem CID 140595547) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine.

Molecular Properties

Compound Name1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
PubChem CID140595547
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine
SMILESCC1CCCC2SC3CCCC(C)C3NC12
InChIInChI=1S/C14H25NS/c1-9-5-3-7-11-13(9)15-14-10(2)6-4-8-12(14)16-11/h9-15H,3-8H2,1-2H3
InChIKeyNRQWYKSUPOPMNJ-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The IUPAC name of 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine (CID 140595547) is 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine.
What is the SMILES notation for 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The canonical SMILES for 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine is CC1CCCC2SC3CCCC(C)C3NC12.
What is the InChIKey of 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
The InChIKey is NRQWYKSUPOPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-9-5-3-7-11-13(9)15-14-10(2)6-4-8-12(14)16-11/h9-15H,3-8H2,1-2H3.
What are the key properties of 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine?
1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine has a molecular weight of 239.43 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-2,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydro-1H-phenothiazine is sourced from PubChem (CID 140595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).