4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one

C12H22O2S — CID 87300308

IUPAC4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one
SMILESCC(=O)C=C(C)C.CSC(C)CC(C)=O
InChIInChI=1S/C6H12OS.C6H10O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;4H,1-3H3
InChIKeyJWZSRTDBKFTNPL-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.26
Rot. Bonds4

About 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one

4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one (PubChem CID 87300308) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one
PubChem CID87300308
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one
SMILESCC(=O)C=C(C)C.CSC(C)CC(C)=O
InChIInChI=1S/C6H12OS.C6H10O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;4H,1-3H3
InChIKeyJWZSRTDBKFTNPL-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one?
The IUPAC name of 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one (CID 87300308) is 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one.
What is the SMILES notation for 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one?
The canonical SMILES for 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one is CC(=O)C=C(C)C.CSC(C)CC(C)=O.
What is the InChIKey of 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one?
The InChIKey is JWZSRTDBKFTNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS.C6H10O/c1-5(7)4-6(2)8-3;1-5(2)4-6(3)7/h6H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one?
4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one has a molecular weight of 230.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-en-2-one;4-methylsulfanylpentan-2-one is sourced from PubChem (CID 87300308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).