2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid

C12H22O3S — CID 65442891

IUPAC2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCCCOCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-2-3-6-15-7-8-16-10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyRBRNLNBZAVFMPE-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.79
Rot. Bonds10

About 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65442891) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65442891
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCCCCOCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C12H22O3S/c1-2-3-6-15-7-8-16-10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14)
InChIKeyRBRNLNBZAVFMPE-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441692
2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65442716
2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
CID 114471353
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107776475
2-[1-[(1-butyltetrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441929
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728
acetic acid;1-butoxybutane
CID 22256220
2-(2-butylsulfanylethoxy)ethanol
CID 3743869
1-[2-[2-[2-(2-butylsulfanylethoxy)ethoxy]ethoxy]ethoxy]butane
CID 4194759

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid (CID 65442891) is 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid is CCCCOCCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is RBRNLNBZAVFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-6-15-7-8-16-10-12(4-5-12)9-11(13)14/h2-10H2,1H3,(H,13,14).
What are the key properties of 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 246.37 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).