methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate

C16H31NO2S — CID 107778488

IUPACmethyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCCNC(CSCC1(CC(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C16H31NO2S/c1-6-9-17-13(15(2,3)4)11-20-12-16(7-8-16)10-14(18)19-5/h13,17H,6-12H2,1-5H3
InChIKeyPJYIBTNLTYFVKQ-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.48
Rot. Bonds9

About methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778488) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778488
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Namemethyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCCNC(CSCC1(CC(=O)OC)CC1)C(C)(C)C
InChIInChI=1S/C16H31NO2S/c1-6-9-17-13(15(2,3)4)11-20-12-16(7-8-16)10-14(18)19-5/h13,17H,6-12H2,1-5H3
InChIKeyPJYIBTNLTYFVKQ-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000508
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
CID 107775825
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
methyl 2-[1-[(2-amino-2-cyclopropylethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778479
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778488) is methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate is CCCNC(CSCC1(CC(=O)OC)CC1)C(C)(C)C.
What is the InChIKey of methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is PJYIBTNLTYFVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-6-9-17-13(15(2,3)4)11-20-12-16(7-8-16)10-14(18)19-5/h13,17H,6-12H2,1-5H3.
What are the key properties of methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 301.50 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).