propane-2-thione;propan-2-imine;propan-2-one

C9H19NOS — CID 160670260

IUPACpropane-2-thione;propan-2-imine;propan-2-one
SMILESCC(C)=O.CC(C)=S.[H]N=C(C)C
InChIInChI=1S/C3H7N.C3H6O.C3H6S/c3*1-3(2)4/h4H,1-2H3;2*1-2H3
InChIKeyRMVKLKDFEBTRSB-UHFFFAOYSA-N
MW189.32 g/mol
LogP3.04
Rot. Bonds

About propane-2-thione;propan-2-imine;propan-2-one

propane-2-thione;propan-2-imine;propan-2-one (PubChem CID 160670260) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is propane-2-thione;propan-2-imine;propan-2-one.

Molecular Properties

Compound Namepropane-2-thione;propan-2-imine;propan-2-one
PubChem CID160670260
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Namepropane-2-thione;propan-2-imine;propan-2-one
SMILESCC(C)=O.CC(C)=S.[H]N=C(C)C
InChIInChI=1S/C3H7N.C3H6O.C3H6S/c3*1-3(2)4/h4H,1-2H3;2*1-2H3
InChIKeyRMVKLKDFEBTRSB-UHFFFAOYSA-N
XLogP3.04
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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nickel;tris(propan-2-one)
CID 175333114
silver bis(propan-2-one)
CID 71340648
bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
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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 propane-2-thione;propan-2-imine;propan-2-one?
The IUPAC name of propane-2-thione;propan-2-imine;propan-2-one (CID 160670260) is propane-2-thione;propan-2-imine;propan-2-one.
What is the SMILES notation for propane-2-thione;propan-2-imine;propan-2-one?
The canonical SMILES for propane-2-thione;propan-2-imine;propan-2-one is CC(C)=O.CC(C)=S.[H]N=C(C)C.
What is the InChIKey of propane-2-thione;propan-2-imine;propan-2-one?
The InChIKey is RMVKLKDFEBTRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N.C3H6O.C3H6S/c3*1-3(2)4/h4H,1-2H3;2*1-2H3.
What are the key properties of propane-2-thione;propan-2-imine;propan-2-one?
propane-2-thione;propan-2-imine;propan-2-one has a molecular weight of 189.32 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-2-thione;propan-2-imine;propan-2-one is sourced from PubChem (CID 160670260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).