5-chloro-2-methylthiobenzaldehyde

C8H7ClS — CID 19696659

IUPAC5-chloro-2-methylthiobenzaldehyde
SMILESCc1ccc(Cl)cc1C=S
InChIInChI=1S/C8H7ClS/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
InChIKeyUYODEWGYUFIDLP-UHFFFAOYSA-N
MW170.66 g/mol
LogP3.00
Rot. Bonds1

About 5-chloro-2-methylthiobenzaldehyde

5-chloro-2-methylthiobenzaldehyde (PubChem CID 19696659) has the molecular formula C8H7ClS and a molecular weight of 170.66 g/mol. Its IUPAC name is 5-chloro-2-methylthiobenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-methylthiobenzaldehyde
PubChem CID19696659
Molecular FormulaC8H7ClS
Molecular Weight170.66 g/mol
Exact Mass170.00
IUPAC Name5-chloro-2-methylthiobenzaldehyde
SMILESCc1ccc(Cl)cc1C=S
InChIInChI=1S/C8H7ClS/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
InChIKeyUYODEWGYUFIDLP-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(1E)-1-(5-chloro-2-methylphenyl)buta-1,3-diene-2-sulfinic acid
CID 89312834
4-chloro-1-methyl-2-methylsulfanylbenzene;ethane
CID 177366808
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
(5-chloro-2-methylphenyl)methyl formate
CID 88883039
1-(5-chloro-2-methoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 833856
5-chloro-2-(3-fluoro-4-methylphenyl)benzaldehyde
CID 115502480
5-chloro-2-[(2,5-dimethylphenyl)methoxy]benzaldehyde
CID 63530846
5-chloro-2-(2,4-dimethylphenyl)benzaldehyde
CID 66161659
4-chloro-2-hydroxysulfanyl-1-methylbenzene
CID 134260443
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylthiobenzaldehyde?
The IUPAC name of 5-chloro-2-methylthiobenzaldehyde (CID 19696659) is 5-chloro-2-methylthiobenzaldehyde.
What is the SMILES notation for 5-chloro-2-methylthiobenzaldehyde?
The canonical SMILES for 5-chloro-2-methylthiobenzaldehyde is Cc1ccc(Cl)cc1C=S.
What is the InChIKey of 5-chloro-2-methylthiobenzaldehyde?
The InChIKey is UYODEWGYUFIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClS/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3.
What are the key properties of 5-chloro-2-methylthiobenzaldehyde?
5-chloro-2-methylthiobenzaldehyde has a molecular weight of 170.66 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylthiobenzaldehyde is sourced from PubChem (CID 19696659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).