2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid

C9H13F3O3S — CID 65443894

IUPAC2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)6(13)4-16-5-8(1-2-8)3-7(14)15/h6,13H,1-5H2,(H,14,15)
InChIKeyCNPXWIJKVHYXCN-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.90
Rot. Bonds6

About 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443894) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443894
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)6(13)4-16-5-8(1-2-8)3-7(14)15/h6,13H,1-5H2,(H,14,15)
InChIKeyCNPXWIJKVHYXCN-UHFFFAOYSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65443894) is 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(O)C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is CNPXWIJKVHYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)6(13)4-16-5-8(1-2-8)3-7(14)15/h6,13H,1-5H2,(H,14,15).
What are the key properties of 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 258.26 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).