1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone

C13H22O3S2 — CID 157066504

IUPAC1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
SMILESCSCC1(C(=O)O)CC1.CSCC1(C(C)=O)CC1
InChIInChI=1S/C7H12OS.C6H10O2S/c1-6(8)7(3-4-7)5-9-2;1-9-4-6(2-3-6)5(7)8/h3-5H2,1-2H3;2-4H2,1H3,(H,7,8)
InChIKeyABXZDEAQJBQRQB-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.93
Rot. Bonds6

About 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone

1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone (PubChem CID 157066504) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
PubChem CID157066504
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Name1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
SMILESCSCC1(C(=O)O)CC1.CSCC1(C(C)=O)CC1
InChIInChI=1S/C7H12OS.C6H10O2S/c1-6(8)7(3-4-7)5-9-2;1-9-4-6(2-3-6)5(7)8/h3-5H2,1-2H3;2-4H2,1H3,(H,7,8)
InChIKeyABXZDEAQJBQRQB-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 131227829
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667
1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 84770865
sodium;ethyl 1-(methylsulfanylmethyl)cyclopropane-1-carboxylate;methanethiolate
CID 86662608
2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
CID 20818089
methyl 3,3-dimethoxy-1-(methylsulfanylmethyl)cyclopentane-1-carboxylate
CID 18614400
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 86690087
1-[1-(2,2-difluoroethyl)cyclopropyl]ethanone
CID 106796985
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
1-ethyl-3-fluoro-3-methylcyclobutane-1-carboxylic acid
CID 115012546
(1-carboxycyclopropyl)methyl-ethylazanium
CID 140699869

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone (CID 157066504) is 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone is CSCC1(C(=O)O)CC1.CSCC1(C(C)=O)CC1.
What is the InChIKey of 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone?
The InChIKey is ABXZDEAQJBQRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS.C6H10O2S/c1-6(8)7(3-4-7)5-9-2;1-9-4-6(2-3-6)5(7)8/h3-5H2,1-2H3;2-4H2,1H3,(H,7,8).
What are the key properties of 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone?
1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone has a molecular weight of 290.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 157066504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).