2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

• ChemBase ID: 87923
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: O=C(CC1(CC1)CS)O
• Canonical SMILES: SCC1(CC1)CC(=O)O
• InChI: InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)
• InChIKey: VFAXPOVKNPTBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [1-(sulfanylmethyl)cyclopropyl]acetic acid
• Synonyms: [1-(Mercaptomethyl)cyclopropyl]acetic acid; 1-(Mercaptomethyl)cyclopropaneacetic acid; 2-[1-(mercaptomethyl)cyclopropyl]acetic Acid; 1-(Mercaptomethyl)cyclopropaneacetic Acid; 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid; 1-(Mercaptomethyl)cyclopropylacetic acid; [1-(Sulphanylmethyl)cyclopropyl]acetic acid; 2-(1-(巯基甲基)环丙基)乙酸; 1-巯甲基环丙基乙酸

Database IDs

• CAS Number: 162515-68-6
• MDL Number: MFCD03411600
• PubChem SID: 162074963
• PubChem CID: 9793825

CALCULATED PROPERTIES

• Acid pKa: 4.6266575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.08874412
• LogD (pH = 7.4): -1.6889322
• Log P: 1.0156974
• Molar Refractivity: 36.8964 cm^3
• Polarizability: 14.652166 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol,
• Apperance: Off-White Solid
• Melting Point: 42-46 °C; 43-45°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 0.981

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Stench
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H10O2S

DETAILS

Sigma Aldrich - 695963

Packaging
1 g in glass bottle

Toronto Research Chemicals - M253570

An intermediate of Montelukast.