methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate

C13H14O3S — CID 116922165

IUPACmethyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C13H14O3S/c1-16-12(15)13(7-8-13)11(14)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyYGENVZOBLKRWGZ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.54
Rot. Bonds4

About methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate

methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate (PubChem CID 116922165) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
PubChem CID116922165
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(SC)cc2)CC1
InChIInChI=1S/C13H14O3S/c1-16-12(15)13(7-8-13)11(14)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyYGENVZOBLKRWGZ-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclopropyl)-(4-methylsulfanylphenyl)methanone
CID 116924331
methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
CID 116922086
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929728
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
1-[(4-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351071
methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
CID 115248600
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate (CID 116922165) is methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)c2ccc(SC)cc2)CC1.
What is the InChIKey of methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate?
The InChIKey is YGENVZOBLKRWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-16-12(15)13(7-8-13)11(14)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate?
methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116922165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).