methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate

C12H15ClO4S — CID 22666465

IUPACmethyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC(OC)OC)cc1Cl
InChIInChI=1S/C12H15ClO4S/c1-15-11(16-2)7-18-8-4-5-9(10(13)6-8)12(14)17-3/h4-6,11H,7H2,1-3H3
InChIKeyPJKHVSZYYTUPQT-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate

methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate (PubChem CID 22666465) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
PubChem CID22666465
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Namemethyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SCC(OC)OC)cc1Cl
InChIInChI=1S/C12H15ClO4S/c1-15-11(16-2)7-18-8-4-5-9(10(13)6-8)12(14)17-3/h4-6,11H,7H2,1-3H3
InChIKeyPJKHVSZYYTUPQT-UHFFFAOYSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,2-diethoxyethylsulfanyl)-2-methylbenzoate
CID 18691612
2-chloro-4-(2-methylpropylsulfanyl)benzoic acid
CID 62944925
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene
CID 19350985
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878228
methyl 2-chloro-4-pentylbenzoate
CID 154455158
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate?
The IUPAC name of methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate (CID 22666465) is methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate is COC(=O)c1ccc(SCC(OC)OC)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate?
The InChIKey is PJKHVSZYYTUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-15-11(16-2)7-18-8-4-5-9(10(13)6-8)12(14)17-3/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate?
methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate has a molecular weight of 290.77 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(2,2-dimethoxyethylsulfanyl)benzoate is sourced from PubChem (CID 22666465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).