4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde

C14H10Cl2OS — CID 55238761

IUPAC4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl2OS/c1-9-6-10(8-17)2-5-13(9)18-14-7-11(15)3-4-12(14)16/h2-8H,1H3
InChIKeyNLXSKZRSWKYTEF-UHFFFAOYSA-N
MW297.21 g/mol
LogP5.27
Rot. Bonds3

About 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde

4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde (PubChem CID 55238761) has the molecular formula C14H10Cl2OS and a molecular weight of 297.21 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
PubChem CID55238761
Molecular FormulaC14H10Cl2OS
Molecular Weight297.21 g/mol
Exact Mass295.98
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl2OS/c1-9-6-10(8-17)2-5-13(9)18-14-7-11(15)3-4-12(14)16/h2-8H,1H3
InChIKeyNLXSKZRSWKYTEF-UHFFFAOYSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.21
LogP ≤ 55.27
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-(3,4-difluorophenyl)sulfanyl-3-methylbenzaldehyde
CID 63802374
2-[4-(2,5-dichlorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 63818247
4-tert-butylsulfanyl-3-methylbenzaldehyde
CID 63804048
3-methyl-4-(3-methylphenyl)sulfanylbenzaldehyde
CID 63803402
5-chloro-2-(2,5-dichlorophenyl)sulfanylaniline
CID 29298573
4-chloro-6-(2,5-dichlorophenyl)sulfanyl-2-methylpyrimidine-5-carbaldehyde
CID 80726765
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-methylbenzaldehyde
CID 55240679
3-chloro-4-(4-chloro-2-methylphenyl)sulfanylaniline
CID 10221452
4-chloro-1-(4-chlorophenyl)sulfanyl-2-methylbenzene
CID 14223180
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde (CID 55238761) is 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde?
The InChIKey is NLXSKZRSWKYTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2OS/c1-9-6-10(8-17)2-5-13(9)18-14-7-11(15)3-4-12(14)16/h2-8H,1H3.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde?
4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde has a molecular weight of 297.21 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-3-methylbenzaldehyde is sourced from PubChem (CID 55238761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).