methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate

C13H17NO2S — CID 115247440

IUPACmethyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccc(SC)cc2)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)13(7-8-13)9-14-10-3-5-11(17-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyXERLMAONWBFWGR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.77
Rot. Bonds5

About methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate

methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate (PubChem CID 115247440) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
PubChem CID115247440
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccc(SC)cc2)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)13(7-8-13)9-14-10-3-5-11(17-2)6-4-10/h3-6,14H,7-9H2,1-2H3
InChIKeyXERLMAONWBFWGR-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
CID 115248600
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
CID 115247419
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
1-[(4-methylsulfanylanilino)methyl]cyclohexan-1-ol
CID 60899212
methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
CID 116922165
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582
N'-hydroxy-2-[1-[(4-methylsulfanylanilino)methyl]cyclopropyl]ethanimidamide
CID 77071500
N-(4-methoxyphenyl)-2-[2-(4-methylsulfanylanilino)-2-oxoethyl]sulfanylacetamide
CID 27365283
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
1-(hydroxymethyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 115183938

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate (CID 115247440) is methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate is COC(=O)C1(CNc2ccc(SC)cc2)CC1.
What is the InChIKey of methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate?
The InChIKey is XERLMAONWBFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12(15)13(7-8-13)9-14-10-3-5-11(17-2)6-4-10/h3-6,14H,7-9H2,1-2H3.
What are the key properties of methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate?
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).