S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one

C10H18O2S2 — CID 87726736

IUPACS-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
SMILESC=CC(=O)CC.CSCCC(=O)SC
InChIInChI=1S/C5H10OS2.C5H8O/c1-7-4-3-5(6)8-2;1-3-5(6)4-2/h3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyRIELUIJZFHBRJP-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.78
Rot. Bonds5

About S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one

S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one (PubChem CID 87726736) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one.

Molecular Properties

Compound NameS-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
PubChem CID87726736
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC NameS-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
SMILESC=CC(=O)CC.CSCCC(=O)SC
InChIInChI=1S/C5H10OS2.C5H8O/c1-7-4-3-5(6)8-2;1-3-5(6)4-2/h3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyRIELUIJZFHBRJP-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methylthiophen-3(2H)-one
CID 14591614
Thiopyran-3,4-dione
CID 67060904
1-[(3-Oxohex-1-enyl)thio]hex-1-en-3-one
CID 5473096
4-Methyl-1-(4-methyl-3-oxo-pent-1-enylsulfanyl)-pent-1-en-3-one
CID 5473097
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
2-Acetylmethylene-4-acetyl-1,3-dithiol
CID 85864110
4,4-Bis(butylsulfanyl)but-3-en-2-one
CID 85902578
Vwlwyixipphfhz-alcczggfsa-
CID 44631296
S-(3-oxopent-4-enyl) ethanethioate
CID 57095240
1,5-Bis(ethylsulfanyl)penta-1,4-dien-3-one
CID 57241956
(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
CID 58263821
4-(Butylsulfanyl)but-3-EN-2-one
CID 71374961

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one?
The IUPAC name of S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one (CID 87726736) is S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one.
What is the SMILES notation for S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one?
The canonical SMILES for S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one is C=CC(=O)CC.CSCCC(=O)SC.
What is the InChIKey of S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one?
The InChIKey is RIELUIJZFHBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.C5H8O/c1-7-4-3-5(6)8-2;1-3-5(6)4-2/h3-4H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one?
S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one has a molecular weight of 234.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one is sourced from PubChem (CID 87726736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).