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

C16H23NO3S — CID 107777288

IUPACmethyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(N)cc(OC(C)C)c2)CC1
InChIInChI=1S/C16H23NO3S/c1-11(2)20-13-6-12(17)7-14(8-13)21-10-16(4-5-16)9-15(18)19-3/h6-8,11H,4-5,9-10,17H2,1-3H3
InChIKeyUFKSXACULQXPHD-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.49
Rot. Bonds7

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

methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777288) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777288
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(N)cc(OC(C)C)c2)CC1
InChIInChI=1S/C16H23NO3S/c1-11(2)20-13-6-12(17)7-14(8-13)21-10-16(4-5-16)9-15(18)19-3/h6-8,11H,4-5,9-10,17H2,1-3H3
InChIKeyUFKSXACULQXPHD-UHFFFAOYSA-N
XLogP3.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.49
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-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
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-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778406
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777478
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777288) is methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(N)cc(OC(C)C)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is UFKSXACULQXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11(2)20-13-6-12(17)7-14(8-13)21-10-16(4-5-16)9-15(18)19-3/h6-8,11H,4-5,9-10,17H2,1-3H3.
What are the key properties of methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 309.43 g/mol, XLogP of 3.49, 7 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-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).