2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid

C10H18O4S2 — CID 65442488

IUPAC2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)CCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C10H18O4S2/c1-16(13,14)6-2-5-15-8-10(3-4-10)7-9(11)12/h2-8H2,1H3,(H,11,12)
InChIKeyFJHSNCIYIPUEAN-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.41
Rot. Bonds8

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

2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid (PubChem CID 65442488) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid
PubChem CID65442488
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid
SMILESCS(=O)(=O)CCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C10H18O4S2/c1-16(13,14)6-2-5-15-8-10(3-4-10)7-9(11)12/h2-8H2,1H3,(H,11,12)
InChIKeyFJHSNCIYIPUEAN-UHFFFAOYSA-N
XLogP1.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid (CID 65442488) is 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid is CS(=O)(=O)CCCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid?
The InChIKey is FJHSNCIYIPUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-16(13,14)6-2-5-15-8-10(3-4-10)7-9(11)12/h2-8H2,1H3,(H,11,12).
What are the key properties of 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid?
2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid has a molecular weight of 266.38 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylpropylsulfanylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).