2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde

C12H14OS — CID 153360262

IUPAC2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(SCC2CC2)cc1
InChIInChI=1S/C12H14OS/c13-8-7-10-3-5-12(6-4-10)14-9-11-1-2-11/h3-6,8,11H,1-2,7,9H2
InChIKeyKGRADYGYMZJXPA-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde

2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde (PubChem CID 153360262) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
PubChem CID153360262
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde
SMILESO=CCc1ccc(SCC2CC2)cc1
InChIInChI=1S/C12H14OS/c13-8-7-10-3-5-12(6-4-10)14-9-11-1-2-11/h3-6,8,11H,1-2,7,9H2
InChIKeyKGRADYGYMZJXPA-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde?
The IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde (CID 153360262) is 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde is O=CCc1ccc(SCC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde?
The InChIKey is KGRADYGYMZJXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c13-8-7-10-3-5-12(6-4-10)14-9-11-1-2-11/h3-6,8,11H,1-2,7,9H2.
What are the key properties of 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde?
2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde has a molecular weight of 206.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfanyl)phenyl]acetaldehyde is sourced from PubChem (CID 153360262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).