1,1,1-tris(methylsulfanyl)but-3-en-2-one

C7H12OS3 — CID 10921721

IUPAC1,1,1-tris(methylsulfanyl)but-3-en-2-one
SMILESC=CC(=O)C(SC)(SC)SC
InChIInChI=1S/C7H12OS3/c1-5-6(8)7(9-2,10-3)11-4/h5H,1H2,2-4H3
InChIKeyHJNRDJADJFUSHB-UHFFFAOYSA-N
MW208.37 g/mol
LogP2.48
Rot. Bonds5

About 1,1,1-tris(methylsulfanyl)but-3-en-2-one

1,1,1-tris(methylsulfanyl)but-3-en-2-one (PubChem CID 10921721) has the molecular formula C7H12OS3 and a molecular weight of 208.37 g/mol. Its IUPAC name is 1,1,1-tris(methylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-tris(methylsulfanyl)but-3-en-2-one
PubChem CID10921721
Molecular FormulaC7H12OS3
Molecular Weight208.37 g/mol
Exact Mass208.01
IUPAC Name1,1,1-tris(methylsulfanyl)but-3-en-2-one
SMILESC=CC(=O)C(SC)(SC)SC
InChIInChI=1S/C7H12OS3/c1-5-6(8)7(9-2,10-3)11-4/h5H,1H2,2-4H3
InChIKeyHJNRDJADJFUSHB-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-tris(methylsulfanyl)but-3-en-2-one?
The IUPAC name of 1,1,1-tris(methylsulfanyl)but-3-en-2-one (CID 10921721) is 1,1,1-tris(methylsulfanyl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-tris(methylsulfanyl)but-3-en-2-one?
The canonical SMILES for 1,1,1-tris(methylsulfanyl)but-3-en-2-one is C=CC(=O)C(SC)(SC)SC.
What is the InChIKey of 1,1,1-tris(methylsulfanyl)but-3-en-2-one?
The InChIKey is HJNRDJADJFUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS3/c1-5-6(8)7(9-2,10-3)11-4/h5H,1H2,2-4H3.
What are the key properties of 1,1,1-tris(methylsulfanyl)but-3-en-2-one?
1,1,1-tris(methylsulfanyl)but-3-en-2-one has a molecular weight of 208.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(methylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 10921721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).