2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid

C10H18O3S — CID 65441692

IUPAC2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCCO)CC1
InChIInChI=1S/C10H18O3S/c11-5-1-2-6-14-8-10(3-4-10)7-9(12)13/h11H,1-8H2,(H,12,13)
InChIKeyGAIBZGHVXASSAB-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.75
Rot. Bonds8

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

2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65441692) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65441692
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCCCO)CC1
InChIInChI=1S/C10H18O3S/c11-5-1-2-6-14-8-10(3-4-10)7-9(12)13/h11H,1-8H2,(H,12,13)
InChIKeyGAIBZGHVXASSAB-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid (CID 65441692) is 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CSCCCCO)CC1.
What is the InChIKey of 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is GAIBZGHVXASSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c11-5-1-2-6-14-8-10(3-4-10)7-9(12)13/h11H,1-8H2,(H,12,13).
What are the key properties of 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 218.32 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65441692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).