2-[(3-methylphenyl)methylsulfanyl]acetaldehyde

C10H12OS — CID 62770401

IUPAC2-[(3-methylphenyl)methylsulfanyl]acetaldehyde
SMILESCc1cccc(CSCC=O)c1
InChIInChI=1S/C10H12OS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-5,7H,6,8H2,1H3
InChIKeySBSMAJWZEHSZGO-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.43
Rot. Bonds4

About 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde

2-[(3-methylphenyl)methylsulfanyl]acetaldehyde (PubChem CID 62770401) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]acetaldehyde
PubChem CID62770401
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]acetaldehyde
SMILESCc1cccc(CSCC=O)c1
InChIInChI=1S/C10H12OS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-5,7H,6,8H2,1H3
InChIKeySBSMAJWZEHSZGO-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde (CID 62770401) is 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde is Cc1cccc(CSCC=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde?
The InChIKey is SBSMAJWZEHSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-5,7H,6,8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde?
2-[(3-methylphenyl)methylsulfanyl]acetaldehyde has a molecular weight of 180.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]acetaldehyde is sourced from PubChem (CID 62770401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).