(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one

C8H14OS — CID 44631328

IUPAC(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/SCC(C)C
InChIInChI=1S/C8H14OS/c1-7(2)6-10-5-4-8(3)9/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyMPRXBYURZVFLDZ-SNAWJCMRSA-N
MW158.27 g/mol
LogP2.48
Rot. Bonds4

About (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one

(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one (PubChem CID 44631328) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one
PubChem CID44631328
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one
SMILESCC(=O)/C=C/SCC(C)C
InChIInChI=1S/C8H14OS/c1-7(2)6-10-5-4-8(3)9/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyMPRXBYURZVFLDZ-SNAWJCMRSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one (CID 44631328) is (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one is CC(=O)/C=C/SCC(C)C.
What is the InChIKey of (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one?
The InChIKey is MPRXBYURZVFLDZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14OS/c1-7(2)6-10-5-4-8(3)9/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one?
(E)-4-(2-methylpropylsulfanyl)but-3-en-2-one has a molecular weight of 158.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methylpropylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 44631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).