methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate

C13H16ClNO2S — CID 79949297

IUPACmethyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)cc2)CSC(C)C1
InChIInChI=1S/C13H16ClNO2S/c1-9-7-13(8-18-9,12(16)17-2)15-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyMZDPDNPDBUIRRS-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.19
Rot. Bonds3

About methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate

methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate (PubChem CID 79949297) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
PubChem CID79949297
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Namemethyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)cc2)CSC(C)C1
InChIInChI=1S/C13H16ClNO2S/c1-9-7-13(8-18-9,12(16)17-2)15-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyMZDPDNPDBUIRRS-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
CID 54890558
methyl 1-(4-chloroanilino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 63525579
3-(4-bromoanilino)-5-methylthiolane-3-carboxamide
CID 79949289
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
3-(2-methoxyanilino)-5-methylthiolane-3-carboxylic acid
CID 79950602
methyl 1-(3-bromo-4-chloroanilino)cyclopropane-1-carboxylate
CID 103439462
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503
methyl 1-(4-iodoanilino)cyclopropane-1-carboxylate
CID 90299079
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
methyl 1-(4-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylate
CID 63524282
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
[1-(4-chloroanilino)-3-methoxycyclobutyl]methanol
CID 106824002

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate?
The IUPAC name of methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate (CID 79949297) is methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate?
The canonical SMILES for methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate is COC(=O)C1(Nc2ccc(Cl)cc2)CSC(C)C1.
What is the InChIKey of methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate?
The InChIKey is MZDPDNPDBUIRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-9-7-13(8-18-9,12(16)17-2)15-11-5-3-10(14)4-6-11/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate?
methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate has a molecular weight of 285.80 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate is sourced from PubChem (CID 79949297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).