(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal

C10H18OS2 — CID 91749636

IUPAC(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal
SMILESCC(C)SC/C=C(/C=O)SC(C)C
InChIInChI=1S/C10H18OS2/c1-8(2)12-6-5-10(7-11)13-9(3)4/h5,7-9H,6H2,1-4H3/b10-5-
InChIKeyZDPDFFMZPRJHCR-YHYXMXQVSA-N
MW218.39 g/mol
LogP3.35
Rot. Bonds6

About (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal

(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal (PubChem CID 91749636) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal
PubChem CID91749636
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal
SMILESCC(C)SC/C=C(/C=O)SC(C)C
InChIInChI=1S/C10H18OS2/c1-8(2)12-6-5-10(7-11)13-9(3)4/h5,7-9H,6H2,1-4H3/b10-5-
InChIKeyZDPDFFMZPRJHCR-YHYXMXQVSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2,4-bis(propan-2-ylsulfanyl)but-2-enal?
The IUPAC name of (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal (CID 91749636) is (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal.
What is the SMILES notation for (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal?
The canonical SMILES for (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal is CC(C)SC/C=C(/C=O)SC(C)C.
What is the InChIKey of (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal?
The InChIKey is ZDPDFFMZPRJHCR-YHYXMXQVSA-N. The full InChI is InChI=1S/C10H18OS2/c1-8(2)12-6-5-10(7-11)13-9(3)4/h5,7-9H,6H2,1-4H3/b10-5-.
What are the key properties of (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal?
(Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal has a molecular weight of 218.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,4-bis(propan-2-ylsulfanyl)but-2-enal is sourced from PubChem (CID 91749636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).