2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid

C11H18O2S — CID 114471353

IUPAC2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
SMILESC=C(C)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O2S/c1-9(2)3-6-14-8-11(4-5-11)7-10(12)13/h1,3-8H2,2H3,(H,12,13)
InChIKeyVHMSTNUNDZRSSW-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.94
Rot. Bonds7

About 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid

2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 114471353) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID114471353
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
SMILESC=C(C)CCSCC1(CC(=O)O)CC1
InChIInChI=1S/C11H18O2S/c1-9(2)3-6-14-8-11(4-5-11)7-10(12)13/h1,3-8H2,2H3,(H,12,13)
InChIKeyVHMSTNUNDZRSSW-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441692
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 103032609
2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442704
2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65442716
2-[1-(2-butoxyethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442891
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-[1-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442677
2-[1-[[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65441697
2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443701

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid (CID 114471353) is 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid is C=C(C)CCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is VHMSTNUNDZRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-9(2)3-6-14-8-11(4-5-11)7-10(12)13/h1,3-8H2,2H3,(H,12,13).
What are the key properties of 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 214.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 114471353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).