bis(propan-2-ylsulfanyl)methanone

C7H14OS2 — CID 536497

IUPACbis(propan-2-ylsulfanyl)methanone
SMILESCC(C)SC(=O)SC(C)C
InChIInChI=1S/C7H14OS2/c1-5(2)9-7(8)10-6(3)4/h5-6H,1-4H3
InChIKeyRIUPBBIGXOLLCS-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.39
Rot. Bonds2

About bis(propan-2-ylsulfanyl)methanone

bis(propan-2-ylsulfanyl)methanone (PubChem CID 536497) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is bis(propan-2-ylsulfanyl)methanone.

Molecular Properties

Compound Namebis(propan-2-ylsulfanyl)methanone
PubChem CID536497
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Namebis(propan-2-ylsulfanyl)methanone
SMILESCC(C)SC(=O)SC(C)C
InChIInChI=1S/C7H14OS2/c1-5(2)9-7(8)10-6(3)4/h5-6H,1-4H3
InChIKeyRIUPBBIGXOLLCS-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(propan-2-ylsulfanyl)methanone?
The IUPAC name of bis(propan-2-ylsulfanyl)methanone (CID 536497) is bis(propan-2-ylsulfanyl)methanone.
What is the SMILES notation for bis(propan-2-ylsulfanyl)methanone?
The canonical SMILES for bis(propan-2-ylsulfanyl)methanone is CC(C)SC(=O)SC(C)C.
What is the InChIKey of bis(propan-2-ylsulfanyl)methanone?
The InChIKey is RIUPBBIGXOLLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-5(2)9-7(8)10-6(3)4/h5-6H,1-4H3.
What are the key properties of bis(propan-2-ylsulfanyl)methanone?
bis(propan-2-ylsulfanyl)methanone has a molecular weight of 178.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-ylsulfanyl)methanone is sourced from PubChem (CID 536497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).