[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol

C19H25NO4S2 — CID 58131449

IUPAC[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
SMILESCOc1ccc(OCCN(CCOc2ccc(OC)cc2)C(S)S)cc1
InChIInChI=1S/C19H25NO4S2/c1-21-15-3-7-17(8-4-15)23-13-11-20(19(25)26)12-14-24-18-9-5-16(22-2)6-10-18/h3-10,19,25-26H,11-14H2,1-2H3
InChIKeyZCJKCAFFKRZVJC-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.61
Rot. Bonds11

About [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol

[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol (PubChem CID 58131449) has the molecular formula C19H25NO4S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol.

Molecular Properties

Compound Name[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
PubChem CID58131449
Molecular FormulaC19H25NO4S2
Molecular Weight395.55 g/mol
Exact Mass395.12
IUPAC Name[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
SMILESCOc1ccc(OCCN(CCOc2ccc(OC)cc2)C(S)S)cc1
InChIInChI=1S/C19H25NO4S2/c1-21-15-3-7-17(8-4-15)23-13-11-20(19(25)26)12-14-24-18-9-5-16(22-2)6-10-18/h3-10,19,25-26H,11-14H2,1-2H3
InChIKeyZCJKCAFFKRZVJC-UHFFFAOYSA-N
XLogP3.61
TPSA40.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
2-[butan-2-yl-[2-(4-methoxyphenoxy)ethyl]amino]acetic acid
CID 60833895
N'-hydroxy-2-[2-(4-methoxyphenoxy)ethyl-propan-2-ylamino]ethanimidamide
CID 77073414
2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
CID 80666794
N-(2-hydroxyethyl)-3-(4-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 43573753
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
N'-(2,2-difluoroethyl)-N'-[2-(4-methoxyphenoxy)ethyl]ethane-1,2-diamine
CID 107494368
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381
1-chloro-N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethylpropan-2-amine
CID 113476446
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734

Frequently Asked Questions

What is the IUPAC name of [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol?
The IUPAC name of [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol (CID 58131449) is [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol.
What is the SMILES notation for [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol?
The canonical SMILES for [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol is COc1ccc(OCCN(CCOc2ccc(OC)cc2)C(S)S)cc1.
What is the InChIKey of [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol?
The InChIKey is ZCJKCAFFKRZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S2/c1-21-15-3-7-17(8-4-15)23-13-11-20(19(25)26)12-14-24-18-9-5-16(22-2)6-10-18/h3-10,19,25-26H,11-14H2,1-2H3.
What are the key properties of [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol?
[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol has a molecular weight of 395.55 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol is sourced from PubChem (CID 58131449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).