4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde

C10H11FOS — CID 138510701

IUPAC4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CSCF
InChIInChI=1S/C10H11FOS/c1-8-4-9(5-12)2-3-10(8)6-13-7-11/h2-5H,6-7H2,1H3
InChIKeyFASIVDMWRBAVIL-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.97
Rot. Bonds4

About 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde

4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde (PubChem CID 138510701) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde
PubChem CID138510701
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC Name4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CSCF
InChIInChI=1S/C10H11FOS/c1-8-4-9(5-12)2-3-10(8)6-13-7-11/h2-5H,6-7H2,1H3
InChIKeyFASIVDMWRBAVIL-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.97
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 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde?
The IUPAC name of 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde (CID 138510701) is 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1CSCF.
What is the InChIKey of 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde?
The InChIKey is FASIVDMWRBAVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-8-4-9(5-12)2-3-10(8)6-13-7-11/h2-5H,6-7H2,1H3.
What are the key properties of 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde?
4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde has a molecular weight of 198.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde is sourced from PubChem (CID 138510701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).