1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone

C14H23NOS — CID 658943

IUPAC1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone
SMILESCC(=O)N1C2CCCCC2S[C@H]2CCCCC21
InChIInChI=1S/C14H23NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h11-14H,2-9H2,1H3/t11?,12?,13-,14?/m0/s1
InChIKeyMYQILPBZFCFJBD-RFPFOJJUSA-N
MW253.41 g/mol
LogP3.20
Rot. Bonds

About 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone

1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone (PubChem CID 658943) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone
PubChem CID658943
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone
SMILESCC(=O)N1C2CCCCC2S[C@H]2CCCCC21
InChIInChI=1S/C14H23NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h11-14H,2-9H2,1H3/t11?,12?,13-,14?/m0/s1
InChIKeyMYQILPBZFCFJBD-RFPFOJJUSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone?
The IUPAC name of 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone (CID 658943) is 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone.
What is the SMILES notation for 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone?
The canonical SMILES for 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone is CC(=O)N1C2CCCCC2S[C@H]2CCCCC21.
What is the InChIKey of 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone?
The InChIKey is MYQILPBZFCFJBD-RFPFOJJUSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h11-14H,2-9H2,1H3/t11?,12?,13-,14?/m0/s1.
What are the key properties of 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone?
1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone has a molecular weight of 253.41 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS)-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl]ethanone is sourced from PubChem (CID 658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).