1,1-bis(propan-2-ylsulfanyl)propan-2-one

C9H18OS2 — CID 172516908

IUPAC1,1-bis(propan-2-ylsulfanyl)propan-2-one
SMILESCC(=O)C(SC(C)C)SC(C)C
InChIInChI=1S/C9H18OS2/c1-6(2)11-9(8(5)10)12-7(3)4/h6-7,9H,1-5H3
InChIKeyYRTSJYUFEHVKIV-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.18
Rot. Bonds5

About 1,1-bis(propan-2-ylsulfanyl)propan-2-one

1,1-bis(propan-2-ylsulfanyl)propan-2-one (PubChem CID 172516908) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1,1-bis(propan-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1-bis(propan-2-ylsulfanyl)propan-2-one
PubChem CID172516908
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name1,1-bis(propan-2-ylsulfanyl)propan-2-one
SMILESCC(=O)C(SC(C)C)SC(C)C
InChIInChI=1S/C9H18OS2/c1-6(2)11-9(8(5)10)12-7(3)4/h6-7,9H,1-5H3
InChIKeyYRTSJYUFEHVKIV-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(propan-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1,1-bis(propan-2-ylsulfanyl)propan-2-one (CID 172516908) is 1,1-bis(propan-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1-bis(propan-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1,1-bis(propan-2-ylsulfanyl)propan-2-one is CC(=O)C(SC(C)C)SC(C)C.
What is the InChIKey of 1,1-bis(propan-2-ylsulfanyl)propan-2-one?
The InChIKey is YRTSJYUFEHVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-6(2)11-9(8(5)10)12-7(3)4/h6-7,9H,1-5H3.
What are the key properties of 1,1-bis(propan-2-ylsulfanyl)propan-2-one?
1,1-bis(propan-2-ylsulfanyl)propan-2-one has a molecular weight of 206.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(propan-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 172516908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).