2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid

C11H18O4S — CID 65442496

IUPAC2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)OC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O4S/c1-8(2)15-10(14)6-16-7-11(3-4-11)5-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyDGDUBZOHKISPTP-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442496) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442496
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)OC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O4S/c1-8(2)15-10(14)6-16-7-11(3-4-11)5-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyDGDUBZOHKISPTP-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(2,2,2-Trifluoroethoxy)propylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443086
2-Fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetic acid
CID 107775791
Ethyl 2-fluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]acetate
CID 107775815
Ethyl 8-hydroxy-3,3-dimethyl-6-thiaoctanoate
CID 14536797
Ethyl 2-[1-(acetylsulfanylmethyl)cyclopropyl]acetate
CID 57324098
Methyl 2-[1-[(2-methoxy-2-oxoethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775811
4-(2-Ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid
CID 121479548
methyl (4S)-4-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylpentanoate
CID 173719983
2-[1-(2-Hydroxypropylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441304
2-[1-(Ethoxymethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441337
2-[1-(Oxan-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
CID 65441372
2-[1-(1-Methoxypropan-2-ylsulfinylmethyl)cyclopropyl]acetic acid
CID 65441375

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65442496) is 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid is CC(C)OC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is DGDUBZOHKISPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8(2)15-10(14)6-16-7-11(3-4-11)5-9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).