(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal

C12H20OS — CID 144863223

IUPAC(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal
SMILESC/C=C(/C=O)SC(=C(C)C)C(C)(C)C
InChIInChI=1S/C12H20OS/c1-7-10(8-13)14-11(9(2)3)12(4,5)6/h7-8H,1-6H3/b10-7-
InChIKeyQGHARJCLVAHMNI-YFHOEESVSA-N
MW212.36 g/mol
LogP4.16
Rot. Bonds3

About (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal

(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal (PubChem CID 144863223) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal
PubChem CID144863223
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal
SMILESC/C=C(/C=O)SC(=C(C)C)C(C)(C)C
InChIInChI=1S/C12H20OS/c1-7-10(8-13)14-11(9(2)3)12(4,5)6/h7-8H,1-6H3/b10-7-
InChIKeyQGHARJCLVAHMNI-YFHOEESVSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal?
The IUPAC name of (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal (CID 144863223) is (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal.
What is the SMILES notation for (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal?
The canonical SMILES for (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal is C/C=C(/C=O)SC(=C(C)C)C(C)(C)C.
What is the InChIKey of (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal?
The InChIKey is QGHARJCLVAHMNI-YFHOEESVSA-N. The full InChI is InChI=1S/C12H20OS/c1-7-10(8-13)14-11(9(2)3)12(4,5)6/h7-8H,1-6H3/b10-7-.
What are the key properties of (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal?
(Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal has a molecular weight of 212.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enal is sourced from PubChem (CID 144863223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).