6-methylsulfanylhex-1-ene-3,4-dione

C7H10O2S — CID 122525715

IUPAC6-methylsulfanylhex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCSC
InChIInChI=1S/C7H10O2S/c1-3-6(8)7(9)4-5-10-2/h3H,1,4-5H2,2H3
InChIKeyFIDILGSEKWRMPY-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.06
Rot. Bonds5

About 6-methylsulfanylhex-1-ene-3,4-dione

6-methylsulfanylhex-1-ene-3,4-dione (PubChem CID 122525715) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 6-methylsulfanylhex-1-ene-3,4-dione.

Molecular Properties

Compound Name6-methylsulfanylhex-1-ene-3,4-dione
PubChem CID122525715
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name6-methylsulfanylhex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCSC
InChIInChI=1S/C7H10O2S/c1-3-6(8)7(9)4-5-10-2/h3H,1,4-5H2,2H3
InChIKeyFIDILGSEKWRMPY-UHFFFAOYSA-N
XLogP1.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanylhex-1-ene-3,4-dione?
The IUPAC name of 6-methylsulfanylhex-1-ene-3,4-dione (CID 122525715) is 6-methylsulfanylhex-1-ene-3,4-dione.
What is the SMILES notation for 6-methylsulfanylhex-1-ene-3,4-dione?
The canonical SMILES for 6-methylsulfanylhex-1-ene-3,4-dione is C=CC(=O)C(=O)CCSC.
What is the InChIKey of 6-methylsulfanylhex-1-ene-3,4-dione?
The InChIKey is FIDILGSEKWRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-6(8)7(9)4-5-10-2/h3H,1,4-5H2,2H3.
What are the key properties of 6-methylsulfanylhex-1-ene-3,4-dione?
6-methylsulfanylhex-1-ene-3,4-dione has a molecular weight of 158.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanylhex-1-ene-3,4-dione is sourced from PubChem (CID 122525715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).