ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol

C13H28N2OS — CID 165133315

IUPACethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
SMILESCC.CC.CCc1nccc(C(C)C)n1.OS
InChIInChI=1S/C9H14N2.2C2H6.H2OS/c1-4-9-10-6-5-8(11-9)7(2)3;3*1-2/h5-7H,4H2,1-3H3;2*1-2H3;1-2H
InChIKeyOKMARTFOTHHCHU-UHFFFAOYSA-N
MW260.45 g/mol
LogP4.60
Rot. Bonds2

About ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol

ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol (PubChem CID 165133315) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol.

Molecular Properties

Compound Nameethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
PubChem CID165133315
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Nameethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
SMILESCC.CC.CCc1nccc(C(C)C)n1.OS
InChIInChI=1S/C9H14N2.2C2H6.H2OS/c1-4-9-10-6-5-8(11-9)7(2)3;3*1-2/h5-7H,4H2,1-3H3;2*1-2H3;1-2H
InChIKeyOKMARTFOTHHCHU-UHFFFAOYSA-N
XLogP4.60
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol?
The IUPAC name of ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol (CID 165133315) is ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol.
What is the SMILES notation for ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol?
The canonical SMILES for ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol is CC.CC.CCc1nccc(C(C)C)n1.OS.
What is the InChIKey of ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol?
The InChIKey is OKMARTFOTHHCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.2C2H6.H2OS/c1-4-9-10-6-5-8(11-9)7(2)3;3*1-2/h5-7H,4H2,1-3H3;2*1-2H3;1-2H.
What are the key properties of ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol?
ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol has a molecular weight of 260.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol is sourced from PubChem (CID 165133315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).