5,5-bis(methylsulfanyl)pent-3-en-2-one

C7H12OS2 — CID 171152365

IUPAC5,5-bis(methylsulfanyl)pent-3-en-2-one
SMILESCSC(C=CC(C)=O)SC
InChIInChI=1S/C7H12OS2/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyFQOATLVVNMWBRI-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.18
Rot. Bonds4

About 5,5-bis(methylsulfanyl)pent-3-en-2-one

5,5-bis(methylsulfanyl)pent-3-en-2-one (PubChem CID 171152365) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 5,5-bis(methylsulfanyl)pent-3-en-2-one.

Molecular Properties

Compound Name5,5-bis(methylsulfanyl)pent-3-en-2-one
PubChem CID171152365
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name5,5-bis(methylsulfanyl)pent-3-en-2-one
SMILESCSC(C=CC(C)=O)SC
InChIInChI=1S/C7H12OS2/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyFQOATLVVNMWBRI-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(E)-hex-3-ene-2,5-dione
CID 5363639
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471
(E)-5-ethylhept-3-en-2-one
CID 5463478
(E)-2-hydroxy-5-oxohex-3-enal
CID 45085286
(1-acetyloxy-4-oxopent-2-enyl) acetate
CID 173409185
5-hydroxyhept-3-en-2-one
CID 74046190
(E,5S)-5-(diethylamino)hex-3-en-2-one
CID 177230850
tributyl(3-oxobut-1-enyl)phosphanium
CID 88771980
(E,5R,8R)-5,8-dihydroxynon-3-en-2-one
CID 10866796

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(methylsulfanyl)pent-3-en-2-one?
The IUPAC name of 5,5-bis(methylsulfanyl)pent-3-en-2-one (CID 171152365) is 5,5-bis(methylsulfanyl)pent-3-en-2-one.
What is the SMILES notation for 5,5-bis(methylsulfanyl)pent-3-en-2-one?
The canonical SMILES for 5,5-bis(methylsulfanyl)pent-3-en-2-one is CSC(C=CC(C)=O)SC.
What is the InChIKey of 5,5-bis(methylsulfanyl)pent-3-en-2-one?
The InChIKey is FQOATLVVNMWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3.
What are the key properties of 5,5-bis(methylsulfanyl)pent-3-en-2-one?
5,5-bis(methylsulfanyl)pent-3-en-2-one has a molecular weight of 176.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(methylsulfanyl)pent-3-en-2-one is sourced from PubChem (CID 171152365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).