methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate

C15H21NO2S — CID 107777523

IUPACmethyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@H](C)N)cc2)CC1
InChIInChI=1S/C15H21NO2S/c1-11(16)12-3-5-13(6-4-12)19-10-15(7-8-15)9-14(17)18-2/h3-6,11H,7-10,16H2,1-2H3/t11-/m0/s1
InChIKeyKJFPTIJTWDVWGS-NSHDSACASA-N
MW279.41 g/mol
LogP3.14
Rot. Bonds6

About methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777523) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777523
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc([C@H](C)N)cc2)CC1
InChIInChI=1S/C15H21NO2S/c1-11(16)12-3-5-13(6-4-12)19-10-15(7-8-15)9-14(17)18-2/h3-6,11H,7-10,16H2,1-2H3/t11-/m0/s1
InChIKeyKJFPTIJTWDVWGS-NSHDSACASA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777523) is methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc([C@H](C)N)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is KJFPTIJTWDVWGS-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11(16)12-3-5-13(6-4-12)19-10-15(7-8-15)9-14(17)18-2/h3-6,11H,7-10,16H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 279.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).