methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate

C13H18N2O2S — CID 107777302

IUPACmethyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(N)c(N)c2)CC1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)7-13(4-5-13)8-18-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8,14-15H2,1H3
InChIKeySDKGXNFIBPLQGV-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777302) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777302
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(N)c(N)c2)CC1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)7-13(4-5-13)8-18-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8,14-15H2,1H3
InChIKeySDKGXNFIBPLQGV-UHFFFAOYSA-N
XLogP2.29
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777302) is methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(N)c(N)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is SDKGXNFIBPLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12(16)7-13(4-5-13)8-18-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8,14-15H2,1H3.
What are the key properties of methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 266.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).