[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol

C12H18O3S2 — CID 59102227

IUPAC[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
SMILESCOCCOCCOc1ccc(C(S)S)cc1
InChIInChI=1S/C12H18O3S2/c1-13-6-7-14-8-9-15-11-4-2-10(3-5-11)12(16)17/h2-5,12,16-17H,6-9H2,1H3
InChIKeyLIPCAXZWYPLWLH-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.59
Rot. Bonds8

About [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol

[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol (PubChem CID 59102227) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol.

Molecular Properties

Compound Name[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
PubChem CID59102227
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
SMILESCOCCOCCOc1ccc(C(S)S)cc1
InChIInChI=1S/C12H18O3S2/c1-13-6-7-14-8-9-15-11-4-2-10(3-5-11)12(16)17/h2-5,12,16-17H,6-9H2,1H3
InChIKeyLIPCAXZWYPLWLH-UHFFFAOYSA-N
XLogP2.59
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-iodoethyl)-4-[2-(2-methoxyethoxy)ethoxy]benzene
CID 89292471
(1R,2R)-1,2-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-N,N'-dimethylethane-1,2-diamine
CID 101191094
1,2-bis[4-(2-methoxyethoxy)phenyl]ethane-1,2-diamine
CID 101255138
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
CID 102529965
2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethanamine
CID 152682360
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
(1S)-1-[4-[2-(3-methoxypropoxy)ethoxy]phenyl]propan-1-amine
CID 103177829
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol?
The IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol (CID 59102227) is [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol.
What is the SMILES notation for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol?
The canonical SMILES for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol is COCCOCCOc1ccc(C(S)S)cc1.
What is the InChIKey of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol?
The InChIKey is LIPCAXZWYPLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-13-6-7-14-8-9-15-11-4-2-10(3-5-11)12(16)17/h2-5,12,16-17H,6-9H2,1H3.
What are the key properties of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol?
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol has a molecular weight of 274.41 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol is sourced from PubChem (CID 59102227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).