1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene

C9H7Cl2NOS — CID 82086707

IUPAC1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene
SMILESS=C=NCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NOS/c10-7-2-1-3-8(9(7)11)13-5-4-12-6-14/h1-3H,4-5H2
InChIKeyRRAGFGCNXYQATQ-UHFFFAOYSA-N
MW248.13 g/mol
LogP3.47
Rot. Bonds4

About 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene

1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene (PubChem CID 82086707) has the molecular formula C9H7Cl2NOS and a molecular weight of 248.13 g/mol. Its IUPAC name is 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene.

Molecular Properties

Compound Name1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene
PubChem CID82086707
Molecular FormulaC9H7Cl2NOS
Molecular Weight248.13 g/mol
Exact Mass246.96
IUPAC Name1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene
SMILESS=C=NCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NOS/c10-7-2-1-3-8(9(7)11)13-5-4-12-6-14/h1-3H,4-5H2
InChIKeyRRAGFGCNXYQATQ-UHFFFAOYSA-N
XLogP3.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenoxy)propane-1-thiol
CID 79019605
4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
CID 82081274
2-[3-(2,3-dichlorophenoxy)propoxy]aniline
CID 43174436
2-[2-(2,3-dichlorophenoxy)ethylamino]guanidine
CID 95469367
[2-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 43531293
1-cyclohexyl-2-(2,3-dichlorophenoxy)ethanone
CID 115578570
2-[2-(2,3-dichlorophenoxy)ethoxy]-5-methylaniline
CID 39452116
1,2-dichloro-3-[2-(2-methoxy-4-methylphenoxy)ethoxy]benzene
CID 2289149
2-(2,3-dichlorophenoxy)ethyl-diethylazanium chloride
CID 134107311
1,2-dichloro-3-[3-(2-methoxy-4-methylphenoxy)propoxy]benzene
CID 2284407
N-[2-(2,3-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 62599216
N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
CID 2248430

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene?
The IUPAC name of 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene (CID 82086707) is 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene.
What is the SMILES notation for 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene?
The canonical SMILES for 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene is S=C=NCCOc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene?
The InChIKey is RRAGFGCNXYQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NOS/c10-7-2-1-3-8(9(7)11)13-5-4-12-6-14/h1-3H,4-5H2.
What are the key properties of 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene?
1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene has a molecular weight of 248.13 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(2-isothiocyanatoethoxy)benzene is sourced from PubChem (CID 82086707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).