4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde

C8H7ClN2O2S2 — CID 89304679

IUPAC4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(SCC=O)n1
InChIInChI=1S/C8H7ClN2O2S2/c1-14-8-10-6(9)5(4-13)7(11-8)15-3-2-12/h2,4H,3H2,1H3
InChIKeyAXAKDGBFSQABKW-UHFFFAOYSA-N
MW262.74 g/mol
LogP1.96
Rot. Bonds5

About 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde

4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde (PubChem CID 89304679) has the molecular formula C8H7ClN2O2S2 and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde
PubChem CID89304679
Molecular FormulaC8H7ClN2O2S2
Molecular Weight262.74 g/mol
Exact Mass261.96
IUPAC Name4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde
SMILESCSc1nc(Cl)c(C=O)c(SCC=O)n1
InChIInChI=1S/C8H7ClN2O2S2/c1-14-8-10-6(9)5(4-13)7(11-8)15-3-2-12/h2,4H,3H2,1H3
InChIKeyAXAKDGBFSQABKW-UHFFFAOYSA-N
XLogP1.96
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
6-Chloro-5-formyl-2-methylthio-4-thiocyanatopyrimidine
CID 11230333
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
4-Amino-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 9855786
4-Chloro-6-iodo-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 11951695
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
2-(6-Chloro-5-formylpyrimidin-4-yl)sulfanylacetic acid
CID 17965824
4-Chloro-6-methylsulfanylpyrimidine-5-carbaldehyde
CID 23383689
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde (CID 89304679) is 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde is CSc1nc(Cl)c(C=O)c(SCC=O)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde?
The InChIKey is AXAKDGBFSQABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S2/c1-14-8-10-6(9)5(4-13)7(11-8)15-3-2-12/h2,4H,3H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde?
4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde has a molecular weight of 262.74 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 89304679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).