4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde

C14H11ClOS — CID 114863720

IUPAC4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
SMILESCc1cccc(Sc2cc(Cl)ccc2C=O)c1
InChIInChI=1S/C14H11ClOS/c1-10-3-2-4-13(7-10)17-14-8-12(15)6-5-11(14)9-16/h2-9H,1H3
InChIKeyZCWWPRJSGHDVNK-UHFFFAOYSA-N
MW262.76 g/mol
LogP4.61
Rot. Bonds3

About 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde

4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde (PubChem CID 114863720) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
PubChem CID114863720
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Name4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
SMILESCc1cccc(Sc2cc(Cl)ccc2C=O)c1
InChIInChI=1S/C14H11ClOS/c1-10-3-2-4-13(7-10)17-14-8-12(15)6-5-11(14)9-16/h2-9H,1H3
InChIKeyZCWWPRJSGHDVNK-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 54.61
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-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde?
The IUPAC name of 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde (CID 114863720) is 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde?
The canonical SMILES for 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde is Cc1cccc(Sc2cc(Cl)ccc2C=O)c1.
What is the InChIKey of 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde?
The InChIKey is ZCWWPRJSGHDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClOS/c1-10-3-2-4-13(7-10)17-14-8-12(15)6-5-11(14)9-16/h2-9H,1H3.
What are the key properties of 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde?
4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde has a molecular weight of 262.76 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde is sourced from PubChem (CID 114863720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).