methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate

C13H17NO3S — CID 115248600

IUPACmethyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNc2ccc(SC)cc2)COC1
InChIInChI=1S/C13H17NO3S/c1-16-12(15)13(8-17-9-13)7-14-10-3-5-11(18-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyFAGJRONZQYZDSQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.01
Rot. Bonds5

About methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate

methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate (PubChem CID 115248600) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
PubChem CID115248600
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(CNc2ccc(SC)cc2)COC1
InChIInChI=1S/C13H17NO3S/c1-16-12(15)13(8-17-9-13)7-14-10-3-5-11(18-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyFAGJRONZQYZDSQ-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate (CID 115248600) is methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate is COC(=O)C1(CNc2ccc(SC)cc2)COC1.
What is the InChIKey of methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate?
The InChIKey is FAGJRONZQYZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-12(15)13(8-17-9-13)7-14-10-3-5-11(18-2)6-4-10/h3-6,14H,7-9H2,1-2H3.
What are the key properties of methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate?
methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 115248600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).