chromium(2+);bis(propan-2-one);diisothiocyanate

C8H12CrN2O2S2 — CID 139137738

IUPACchromium(2+);bis(propan-2-one);diisothiocyanate
SMILESCC(C)=O.CC(C)=O.[Cr+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C3H6O.2CNS.Cr/c2*1-3(2)4;2*2-1-3;/h2*1-2H3;;;/q;;2*-1;+2
InChIKeyRJLWABQAWHGFNC-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.51
Rot. Bonds

About chromium(2+);bis(propan-2-one);diisothiocyanate

chromium(2+);bis(propan-2-one);diisothiocyanate (PubChem CID 139137738) has the molecular formula C8H12CrN2O2S2 and a molecular weight of 284.33 g/mol. Its IUPAC name is chromium(2+);bis(propan-2-one);diisothiocyanate.

Molecular Properties

Compound Namechromium(2+);bis(propan-2-one);diisothiocyanate
PubChem CID139137738
Molecular FormulaC8H12CrN2O2S2
Molecular Weight284.33 g/mol
Exact Mass283.97
IUPAC Namechromium(2+);bis(propan-2-one);diisothiocyanate
SMILESCC(C)=O.CC(C)=O.[Cr+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C3H6O.2CNS.Cr/c2*1-3(2)4;2*2-1-3;/h2*1-2H3;;;/q;;2*-1;+2
InChIKeyRJLWABQAWHGFNC-UHFFFAOYSA-N
XLogP2.51
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

propan-2-one;sulfur monoxide
CID 21387950
oxovanadium(2+) diisothiocyanate
CID 172695403
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CID 19604749
Silane-acetone
CID 18680436
propan-2-one;zirconium
CID 87087539
nickel;tris(propan-2-one)
CID 175333114
silver bis(propan-2-one)
CID 71340648
propa-1,2-diene;propan-2-one
CID 159669386
bis(sulfanylidene)molybdenum;propan-2-one
CID 174887622
acetylene;propan-2-one
CID 175379090
CID 5356914
CID 5356914
methanol;propan-2-one;dihydrate
CID 158013024

Frequently Asked Questions

What is the IUPAC name of chromium(2+);bis(propan-2-one);diisothiocyanate?
The IUPAC name of chromium(2+);bis(propan-2-one);diisothiocyanate (CID 139137738) is chromium(2+);bis(propan-2-one);diisothiocyanate.
What is the SMILES notation for chromium(2+);bis(propan-2-one);diisothiocyanate?
The canonical SMILES for chromium(2+);bis(propan-2-one);diisothiocyanate is CC(C)=O.CC(C)=O.[Cr+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of chromium(2+);bis(propan-2-one);diisothiocyanate?
The InChIKey is RJLWABQAWHGFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O.2CNS.Cr/c2*1-3(2)4;2*2-1-3;/h2*1-2H3;;;/q;;2*-1;+2.
What are the key properties of chromium(2+);bis(propan-2-one);diisothiocyanate?
chromium(2+);bis(propan-2-one);diisothiocyanate has a molecular weight of 284.33 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(2+);bis(propan-2-one);diisothiocyanate is sourced from PubChem (CID 139137738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).