4-(2-methylsulfanylethyl)benzaldehyde

C10H12OS — CID 174646405

IUPAC4-(2-methylsulfanylethyl)benzaldehyde
SMILESCSCCc1ccc(C=O)cc1
InChIInChI=1S/C10H12OS/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyNFMNNFVKOUVMMZ-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.40
Rot. Bonds4

About 4-(2-methylsulfanylethyl)benzaldehyde

4-(2-methylsulfanylethyl)benzaldehyde (PubChem CID 174646405) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)benzaldehyde.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)benzaldehyde
PubChem CID174646405
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name4-(2-methylsulfanylethyl)benzaldehyde
SMILESCSCCc1ccc(C=O)cc1
InChIInChI=1S/C10H12OS/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyNFMNNFVKOUVMMZ-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-(3-oxopropyl)benzaldehyde
CID 12927813
ethane;4-(2-methylsulfanylethyl)phenol
CID 154657371
ethane;4-pentylbenzaldehyde
CID 143882863
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
4-[2-tri(propan-2-yl)silylethyl]benzaldehyde
CID 175864794
4-[3,3-bis(sulfanyl)propyl]benzaldehyde
CID 57042412
4-(7-methyloctyl)benzaldehyde
CID 173431651
methyl 3-(4-formylphenyl)propanoate
CID 11063253
heptane;4-(2-hydroxyethyl)benzaldehyde
CID 158446902
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
3-(4-formylphenyl)propanamide
CID 66485595

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)benzaldehyde?
The IUPAC name of 4-(2-methylsulfanylethyl)benzaldehyde (CID 174646405) is 4-(2-methylsulfanylethyl)benzaldehyde.
What is the SMILES notation for 4-(2-methylsulfanylethyl)benzaldehyde?
The canonical SMILES for 4-(2-methylsulfanylethyl)benzaldehyde is CSCCc1ccc(C=O)cc1.
What is the InChIKey of 4-(2-methylsulfanylethyl)benzaldehyde?
The InChIKey is NFMNNFVKOUVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-(2-methylsulfanylethyl)benzaldehyde?
4-(2-methylsulfanylethyl)benzaldehyde has a molecular weight of 180.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)benzaldehyde is sourced from PubChem (CID 174646405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).