methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate

C17H25NO2S — CID 107778544

IUPACmethyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCNC(CSCC1(CC(=O)OC)CC1)c1cccc(C)c1
InChIInChI=1S/C17H25NO2S/c1-13-5-4-6-14(9-13)15(18-2)11-21-12-17(7-8-17)10-16(19)20-3/h4-6,9,15,18H,7-8,10-12H2,1-3H3
InChIKeyAIGFXAZZHUVUGW-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.33
Rot. Bonds8

About methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778544) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778544
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namemethyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCNC(CSCC1(CC(=O)OC)CC1)c1cccc(C)c1
InChIInChI=1S/C17H25NO2S/c1-13-5-4-6-14(9-13)15(18-2)11-21-12-17(7-8-17)10-16(19)20-3/h4-6,9,15,18H,7-8,10-12H2,1-3H3
InChIKeyAIGFXAZZHUVUGW-UHFFFAOYSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(methylamino)-4-(3-methylphenyl)butanoate
CID 116955565
N-methyl-2-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylacetamide
CID 114232153
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
methyl 2-[1-[[2-methyl-4-(methylaminomethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778340
methyl 2-[1-[(2-amino-2-cyclopropylethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778479
methyl 1-[methylamino-(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116959191

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778544) is methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate is CNC(CSCC1(CC(=O)OC)CC1)c1cccc(C)c1.
What is the InChIKey of methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is AIGFXAZZHUVUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-5-4-6-14(9-13)15(18-2)11-21-12-17(7-8-17)10-16(19)20-3/h4-6,9,15,18H,7-8,10-12H2,1-3H3.
What are the key properties of methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 307.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).