1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid

C13H17NO2S — CID 116958178

IUPAC1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(SC)cc1)C1(C(=O)O)CC1
InChIInChI=1S/C13H17NO2S/c1-14-11(13(7-8-13)12(15)16)9-3-5-10(17-2)6-4-9/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyMOWFWTZKRMPUCY-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.53
Rot. Bonds5

About 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116958178) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116958178
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc(SC)cc1)C1(C(=O)O)CC1
InChIInChI=1S/C13H17NO2S/c1-14-11(13(7-8-13)12(15)16)9-3-5-10(17-2)6-4-9/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyMOWFWTZKRMPUCY-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
1-[(4-fluorophenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958929
1-[(3-bromo-4-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958147
1-[methylamino(1H-pyrrol-3-yl)methyl]cyclobutane-1-carboxylic acid
CID 116958953
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 116953240
2-methyl-1-(methylamino)-1-(4-methylsulfanylphenyl)propan-2-ol
CID 116957246
1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943125
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
CID 116953739
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
1-[(4-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351071
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589

Frequently Asked Questions

What is the IUPAC name of 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116958178) is 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid is CNC(c1ccc(SC)cc1)C1(C(=O)O)CC1.
What is the InChIKey of 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MOWFWTZKRMPUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14-11(13(7-8-13)12(15)16)9-3-5-10(17-2)6-4-9/h3-6,11,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116958178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).