[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol

C18H21NO2S — CID 101184161

IUPAC[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol
SMILESCC(C)CCN1c2ccccc2S(=O)c2cc(CO)ccc21
InChIInChI=1S/C18H21NO2S/c1-13(2)9-10-19-15-5-3-4-6-17(15)22(21)18-11-14(12-20)7-8-16(18)19/h3-8,11,13,20H,9-10,12H2,1-2H3
InChIKeyQRXBGHLVUNUNNA-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.84
Rot. Bonds4

About [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol

[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol (PubChem CID 101184161) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol.

Molecular Properties

Compound Name[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol
PubChem CID101184161
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol
SMILESCC(C)CCN1c2ccccc2S(=O)c2cc(CO)ccc21
InChIInChI=1S/C18H21NO2S/c1-13(2)9-10-19-15-5-3-4-6-17(15)22(21)18-11-14(12-20)7-8-16(18)19/h3-8,11,13,20H,9-10,12H2,1-2H3
InChIKeyQRXBGHLVUNUNNA-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[10-Ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 139136033
3-Hydroxymethyl-10-methylphenothiazine-5-oxide
CID 11482338
2-[10-(3-Aminopropyl)-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol
CID 18334426
2-[10-[3-(Benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazin-2-yl]ethanol
CID 18334433
[2-[[2-(1,2-Dimethyl-5-oxophenothiazin-10-yl)ethylamino]methyl]phenyl]methanol
CID 18334452
[2-[[2-(1,2-Dimethyl-5-oxophenothiazin-10-yl)ethyl-methylamino]methyl]phenyl]methanol
CID 18334458
3-(1-Azabicyclo[2.2.2]octan-3-yloxymethyl)-10-methylphenothiazine 5-oxide
CID 18942239
CID 88351986
CID 88351986
[2-[[2-(1,2-Dimethyl-5-oxophenothiazin-10-yl)ethylamino]methyl]phenyl]methanol;methane
CID 157885890
3-Ethenyl-10-propylphenothiazine 5-oxide
CID 170013703
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxymethyl]-10-methylphenothiazine 5-oxide
CID 11268664
(10-Ethyl-5-oxophenothiazin-3-yl)methyl acetate
CID 11290022

Frequently Asked Questions

What is the IUPAC name of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol?
The IUPAC name of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol (CID 101184161) is [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol.
What is the SMILES notation for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol?
The canonical SMILES for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol is CC(C)CCN1c2ccccc2S(=O)c2cc(CO)ccc21.
What is the InChIKey of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol?
The InChIKey is QRXBGHLVUNUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13(2)9-10-19-15-5-3-4-6-17(15)22(21)18-11-14(12-20)7-8-16(18)19/h3-8,11,13,20H,9-10,12H2,1-2H3.
What are the key properties of [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol?
[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol has a molecular weight of 315.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol is sourced from PubChem (CID 101184161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).