3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid

C12H20O4S — CID 107775863

IUPAC3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
SMILESCOC(=O)CC1(CSC(C)C(C)C(=O)O)CC1
InChIInChI=1S/C12H20O4S/c1-8(11(14)15)9(2)17-7-12(4-5-12)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyMBUIKHPDZZJNED-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.17
Rot. Bonds7

About 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid

3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid (PubChem CID 107775863) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
PubChem CID107775863
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
SMILESCOC(=O)CC1(CSC(C)C(C)C(=O)O)CC1
InChIInChI=1S/C12H20O4S/c1-8(11(14)15)9(2)17-7-12(4-5-12)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyMBUIKHPDZZJNED-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid with MolForge

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Related Compounds

methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 114000219
methyl 2-[1-[[1-(diethylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107776024
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]butanoate
CID 107775825
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid?
The IUPAC name of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid (CID 107775863) is 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid is COC(=O)CC1(CSC(C)C(C)C(=O)O)CC1.
What is the InChIKey of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid?
The InChIKey is MBUIKHPDZZJNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-8(11(14)15)9(2)17-7-12(4-5-12)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid?
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 107775863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).