methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate

C14H19NO3S — CID 107777187

IUPACmethyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C14H19NO3S/c1-17-11-5-10(15)6-12(7-11)19-9-14(3-4-14)8-13(16)18-2/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyXGUJHIYPUJBDGV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.71
Rot. Bonds6

About methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777187) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777187
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C14H19NO3S/c1-17-11-5-10(15)6-12(7-11)19-9-14(3-4-14)8-13(16)18-2/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyXGUJHIYPUJBDGV-UHFFFAOYSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777288
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778835
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(3-fluoro-5-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776954
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
methyl 2-[1-[[2-[(1R)-1-aminopropyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777187) is methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(N)cc(OC)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is XGUJHIYPUJBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-17-11-5-10(15)6-12(7-11)19-9-14(3-4-14)8-13(16)18-2/h5-7H,3-4,8-9,15H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 281.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).