methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate

C14H18ClNO2S — CID 79951848

IUPACmethyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2Cl)CCCSC1C
InChIInChI=1S/C14H18ClNO2S/c1-10-14(13(17)18-2,8-5-9-19-10)16-12-7-4-3-6-11(12)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyHFBYGGWRVMUXGE-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.58
Rot. Bonds3

About methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate

methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate (PubChem CID 79951848) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
PubChem CID79951848
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Namemethyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2Cl)CCCSC1C
InChIInChI=1S/C14H18ClNO2S/c1-10-14(13(17)18-2,8-5-9-19-10)16-12-7-4-3-6-11(12)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3
InChIKeyHFBYGGWRVMUXGE-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate?
The IUPAC name of methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate (CID 79951848) is methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate.
What is the SMILES notation for methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate?
The canonical SMILES for methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate is COC(=O)C1(Nc2ccccc2Cl)CCCSC1C.
What is the InChIKey of methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate?
The InChIKey is HFBYGGWRVMUXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-10-14(13(17)18-2,8-5-9-19-10)16-12-7-4-3-6-11(12)15/h3-4,6-7,10,16H,5,8-9H2,1-2H3.
What are the key properties of methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate?
methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate has a molecular weight of 299.82 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloroanilino)-2-methylthiane-3-carboxylate is sourced from PubChem (CID 79951848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).