carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium

C23H32O4S — CID 158631937

IUPACcarbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCCC(C)(C)OCCCOC(=O)COc1ccc([SH+]c2ccccc2)cc1.[CH3-]
InChIInChI=1S/C22H28O4S.CH3/c1-4-22(2,3)26-16-8-15-24-21(23)17-25-18-11-13-20(14-12-18)27-19-9-6-5-7-10-19;/h5-7,9-14H,4,8,15-17H2,1-3H3;1H3/q;-1/p+1
InChIKeyHZHNOWWDVJPOES-UHFFFAOYSA-O
MW404.57 g/mol
LogP4.89
Rot. Bonds11

About carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium

carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 158631937) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Namecarbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
PubChem CID158631937
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Namecarbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESCCC(C)(C)OCCCOC(=O)COc1ccc([SH+]c2ccccc2)cc1.[CH3-]
InChIInChI=1S/C22H28O4S.CH3/c1-4-22(2,3)26-16-8-15-24-21(23)17-25-18-11-13-20(14-12-18)27-19-9-6-5-7-10-19;/h5-7,9-14H,4,8,15-17H2,1-3H3;1H3/q;-1/p+1
InChIKeyHZHNOWWDVJPOES-UHFFFAOYSA-O
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutan-2-yl 2-phenoxyethaneperoxoate
CID 25263513
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 168757827
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate
CID 144950944
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
propyl 2-(4-ethylphenoxy)acetate
CID 78907907
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The IUPAC name of carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium (CID 158631937) is carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium is CCC(C)(C)OCCCOC(=O)COc1ccc([SH+]c2ccccc2)cc1.[CH3-].
What is the InChIKey of carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The InChIKey is HZHNOWWDVJPOES-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28O4S.CH3/c1-4-22(2,3)26-16-8-15-24-21(23)17-25-18-11-13-20(14-12-18)27-19-9-6-5-7-10-19;/h5-7,9-14H,4,8,15-17H2,1-3H3;1H3/q;-1/p+1.
What are the key properties of carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 404.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 158631937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).