ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

C32H50F3N3O2S2 — CID 142332239

IUPACethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESCC.CC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COSC(C)CCO
InChIInChI=1S/C25H32F3N3S.C5H12O2S.C2H6/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(3-4-6)8-7-2;1-2/h3-4,6-9,18-19H,5,10-17H2,1-2H3;5-6H,3-4H2,1-2H3;1-2H3
InChIKeyUJCDIRWBXQUXSG-UHFFFAOYSA-N
MW629.90 g/mol
LogP8.44
Rot. Bonds11

About ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 142332239) has the molecular formula C32H50F3N3O2S2 and a molecular weight of 629.90 g/mol. Its IUPAC name is ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Nameethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
PubChem CID142332239
Molecular FormulaC32H50F3N3O2S2
Molecular Weight629.90 g/mol
Exact Mass629.33
IUPAC Nameethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESCC.CC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COSC(C)CCO
InChIInChI=1S/C25H32F3N3S.C5H12O2S.C2H6/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(3-4-6)8-7-2;1-2/h3-4,6-9,18-19H,5,10-17H2,1-2H3;5-6H,3-4H2,1-2H3;1-2H3
InChIKeyUJCDIRWBXQUXSG-UHFFFAOYSA-N
XLogP8.44
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.90
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 142332204
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
CID 162578071
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (CID 142332239) is ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is CC.CC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COSC(C)CCO.
What is the InChIKey of ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is UJCDIRWBXQUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3S.C5H12O2S.C2H6/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(3-4-6)8-7-2;1-2/h3-4,6-9,18-19H,5,10-17H2,1-2H3;5-6H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 629.90 g/mol, XLogP of 8.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 142332239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).