8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one

C12H10ClNOS — CID 91896982

IUPAC8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one
SMILESO=C1CCCC2=Nc3cc(Cl)ccc3SC12
InChIInChI=1S/C12H10ClNOS/c13-7-4-5-11-9(6-7)14-8-2-1-3-10(15)12(8)16-11/h4-6,12H,1-3H2
InChIKeyQXHGPKXXVDTTNH-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.64
Rot. Bonds

About 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one

8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one (PubChem CID 91896982) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one
PubChem CID91896982
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one
SMILESO=C1CCCC2=Nc3cc(Cl)ccc3SC12
InChIInChI=1S/C12H10ClNOS/c13-7-4-5-11-9(6-7)14-8-2-1-3-10(15)12(8)16-11/h4-6,12H,1-3H2
InChIKeyQXHGPKXXVDTTNH-UHFFFAOYSA-N
XLogP3.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one?
The IUPAC name of 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one (CID 91896982) is 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one?
The canonical SMILES for 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one is O=C1CCCC2=Nc3cc(Cl)ccc3SC12.
What is the InChIKey of 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one?
The InChIKey is QXHGPKXXVDTTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c13-7-4-5-11-9(6-7)14-8-2-1-3-10(15)12(8)16-11/h4-6,12H,1-3H2.
What are the key properties of 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one?
8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one has a molecular weight of 251.74 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 91896982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).