2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid

C11H18O3S — CID 65442485

IUPAC2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2CCOCC2)CC1
InChIInChI=1S/C11H18O3S/c12-10(13)7-11(3-4-11)8-15-9-1-5-14-6-2-9/h9H,1-8H2,(H,12,13)
InChIKeyPJGPGODVQCMHSX-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.15
Rot. Bonds5

About 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65442485) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65442485
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSC2CCOCC2)CC1
InChIInChI=1S/C11H18O3S/c12-10(13)7-11(3-4-11)8-15-9-1-5-14-6-2-9/h9H,1-8H2,(H,12,13)
InChIKeyPJGPGODVQCMHSX-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane
CID 65010558
2-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 53484505
2-[1-(morpholin-4-ylmethyl)cyclobutyl]acetic acid
CID 81167706
2-[1-[(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443671
2-[1-[[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441715
4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
2-[1-[2-oxo-2-(oxolan-3-ylmethylamino)ethyl]cyclopentyl]acetic acid
CID 61072039
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441692
2-[4-(2-methylpropyl)oxan-4-yl]acetic acid
CID 83819264

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid (CID 65442485) is 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSC2CCOCC2)CC1.
What is the InChIKey of 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is PJGPGODVQCMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c12-10(13)7-11(3-4-11)8-15-9-1-5-14-6-2-9/h9H,1-8H2,(H,12,13).
What are the key properties of 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 230.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).