2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate

C12H8N2O4S2 — CID 10870556

IUPAC2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate
SMILESO=C(COc1ccc(OCC(=O)N=C=S)cc1)N=C=S
InChIInChI=1S/C12H8N2O4S2/c15-11(13-7-19)5-17-9-1-2-10(4-3-9)18-6-12(16)14-8-20/h1-4H,5-6H2
InChIKeyLGSPWJGAQTWLEC-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.70
Rot. Bonds6

About 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate

2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate (PubChem CID 10870556) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate.

Molecular Properties

Compound Name2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate
PubChem CID10870556
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate
SMILESO=C(COc1ccc(OCC(=O)N=C=S)cc1)N=C=S
InChIInChI=1S/C12H8N2O4S2/c15-11(13-7-19)5-17-9-1-2-10(4-3-9)18-6-12(16)14-8-20/h1-4H,5-6H2
InChIKeyLGSPWJGAQTWLEC-UHFFFAOYSA-N
XLogP1.70
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyacetyl isocyanate
CID 12655631
2-(4-chlorophenoxy)-N-oxoacetamide
CID 123460876
lithium 2-(4-methylphenoxy)acetate
CID 19205665
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(4-chlorophenoxy)-N-(methylideneamino)acetamide
CID 18773797
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-(4-methylphenoxy)-N-[2-[[2-(4-methylphenoxy)acetyl]amino]propyl]acetamide
CID 2899982
5-[4-(4-isothiocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate?
The IUPAC name of 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate (CID 10870556) is 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate.
What is the SMILES notation for 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate?
The canonical SMILES for 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate is O=C(COc1ccc(OCC(=O)N=C=S)cc1)N=C=S.
What is the InChIKey of 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate?
The InChIKey is LGSPWJGAQTWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c15-11(13-7-19)5-17-9-1-2-10(4-3-9)18-6-12(16)14-8-20/h1-4H,5-6H2.
What are the key properties of 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate?
2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate has a molecular weight of 308.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate is sourced from PubChem (CID 10870556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).