2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid

C13H24O4S — CID 65441761

IUPAC2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCOCCS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H24O4S/c1-11(2)3-6-17-7-8-18(16)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyRLANCDBGGCTVHB-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.05
Rot. Bonds10

About 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid

2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid (PubChem CID 65441761) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
PubChem CID65441761
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid
SMILESCC(C)CCOCCS(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H24O4S/c1-11(2)3-6-17-7-8-18(16)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyRLANCDBGGCTVHB-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.05
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-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65444116
2-[2-(3-methylbutoxy)ethoxy]acetic acid
CID 112692943
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65442762
1-[2-(3-methylbutoxy)ethylsulfinyl]butan-2-amine
CID 81189513
2-[1-(butan-2-yloxymethyl)cyclopropyl]acetic acid
CID 65496990
methyl 2-[1-(2-methylpropylsulfinylmethyl)cyclopropyl]acetate
CID 107777928
1-[2-(3-methylbutoxy)ethyl]cyclopentane-1-carboxylic acid
CID 62739552
methyl 2-[1-(heptylsulfinylmethyl)cyclopropyl]acetate
CID 107777793
ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
CID 174646492
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
2-[1-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65443743
2-[1-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65442563

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid (CID 65441761) is 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid is CC(C)CCOCCS(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid?
The InChIKey is RLANCDBGGCTVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-11(2)3-6-17-7-8-18(16)10-13(4-5-13)9-12(14)15/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid?
2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid has a molecular weight of 276.40 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylbutoxy)ethylsulfinylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).