2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal

C14H22OS — CID 123516177

IUPAC2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal
SMILESC=C(CC(C=O)SC)C1CC=C(C)C1(C)C
InChIInChI=1S/C14H22OS/c1-10(8-12(9-15)16-5)13-7-6-11(2)14(13,3)4/h6,9,12-13H,1,7-8H2,2-5H3
InChIKeyZXIOFVFEDFTMMB-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.86
Rot. Bonds5

About 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal

2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal (PubChem CID 123516177) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal.

Molecular Properties

Compound Name2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal
PubChem CID123516177
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal
SMILESC=C(CC(C=O)SC)C1CC=C(C)C1(C)C
InChIInChI=1S/C14H22OS/c1-10(8-12(9-15)16-5)13-7-6-11(2)14(13,3)4/h6,9,12-13H,1,7-8H2,2-5H3
InChIKeyZXIOFVFEDFTMMB-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal?
The IUPAC name of 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal (CID 123516177) is 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal.
What is the SMILES notation for 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal?
The canonical SMILES for 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal is C=C(CC(C=O)SC)C1CC=C(C)C1(C)C.
What is the InChIKey of 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal?
The InChIKey is ZXIOFVFEDFTMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10(8-12(9-15)16-5)13-7-6-11(2)14(13,3)4/h6,9,12-13H,1,7-8H2,2-5H3.
What are the key properties of 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal?
2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal has a molecular weight of 238.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enal is sourced from PubChem (CID 123516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).