2-(4-methyl-3-sulfanylphenyl)propanal

C10H12OS — CID 134639544

IUPAC2-(4-methyl-3-sulfanylphenyl)propanal
SMILESCc1ccc(C(C)C=O)cc1S
InChIInChI=1S/C10H12OS/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-6,8,12H,1-2H3
InChIKeyFFJCWIZCYMJWOS-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-methyl-3-sulfanylphenyl)propanal

2-(4-methyl-3-sulfanylphenyl)propanal (PubChem CID 134639544) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(4-methyl-3-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(4-methyl-3-sulfanylphenyl)propanal
PubChem CID134639544
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(4-methyl-3-sulfanylphenyl)propanal
SMILESCc1ccc(C(C)C=O)cc1S
InChIInChI=1S/C10H12OS/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-6,8,12H,1-2H3
InChIKeyFFJCWIZCYMJWOS-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-sulfanylphenyl)propanal?
The IUPAC name of 2-(4-methyl-3-sulfanylphenyl)propanal (CID 134639544) is 2-(4-methyl-3-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(4-methyl-3-sulfanylphenyl)propanal?
The canonical SMILES for 2-(4-methyl-3-sulfanylphenyl)propanal is Cc1ccc(C(C)C=O)cc1S.
What is the InChIKey of 2-(4-methyl-3-sulfanylphenyl)propanal?
The InChIKey is FFJCWIZCYMJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7-3-4-9(5-10(7)12)8(2)6-11/h3-6,8,12H,1-2H3.
What are the key properties of 2-(4-methyl-3-sulfanylphenyl)propanal?
2-(4-methyl-3-sulfanylphenyl)propanal has a molecular weight of 180.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-sulfanylphenyl)propanal is sourced from PubChem (CID 134639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).