2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol

C10H11Cl2NO4S — CID 107501777

IUPAC2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCOCCS
InChIInChI=1S/C10H11Cl2NO4S/c11-7-5-9(13(14)15)10(6-8(7)12)17-2-1-16-3-4-18/h5-6,18H,1-4H2
InChIKeyZZJYXNSFFMXDOR-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.23
Rot. Bonds7

About 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol

2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol (PubChem CID 107501777) has the molecular formula C10H11Cl2NO4S and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
PubChem CID107501777
Molecular FormulaC10H11Cl2NO4S
Molecular Weight312.17 g/mol
Exact Mass310.98
IUPAC Name2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCOCCS
InChIInChI=1S/C10H11Cl2NO4S/c11-7-5-9(13(14)15)10(6-8(7)12)17-2-1-16-3-4-18/h5-6,18H,1-4H2
InChIKeyZZJYXNSFFMXDOR-UHFFFAOYSA-N
XLogP3.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
2-[2-(4-bromo-2,5-dichlorophenoxy)ethoxy]ethanethiol
CID 107662391
5-(4,5-dichloro-2-nitrophenoxy)pentanehydrazide
CID 107501706
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol?
The IUPAC name of 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol (CID 107501777) is 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol?
The canonical SMILES for 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol is O=[N+]([O-])c1cc(Cl)c(Cl)cc1OCCOCCS.
What is the InChIKey of 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol?
The InChIKey is ZZJYXNSFFMXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4S/c11-7-5-9(13(14)15)10(6-8(7)12)17-2-1-16-3-4-18/h5-6,18H,1-4H2.
What are the key properties of 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol?
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol has a molecular weight of 312.17 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol is sourced from PubChem (CID 107501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).