2-(3,3,3-trifluoropropylsulfanyl)acetic acid

C5H7F3O2S — CID 62034215

IUPAC2-(3,3,3-trifluoropropylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c6-5(7,8)1-2-11-3-4(9)10/h1-3H2,(H,9,10)
InChIKeyCQMLMWKTDBCIEK-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.76
Rot. Bonds4

About 2-(3,3,3-trifluoropropylsulfanyl)acetic acid

2-(3,3,3-trifluoropropylsulfanyl)acetic acid (PubChem CID 62034215) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)acetic acid
PubChem CID62034215
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)F
InChIInChI=1S/C5H7F3O2S/c6-5(7,8)1-2-11-3-4(9)10/h1-3H2,(H,9,10)
InChIKeyCQMLMWKTDBCIEK-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3,3-trifluoropropylsulfanyl)acetic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)acetic acid (CID 62034215) is 2-(3,3,3-trifluoropropylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)acetic acid is O=C(O)CSCCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)acetic acid?
The InChIKey is CQMLMWKTDBCIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c6-5(7,8)1-2-11-3-4(9)10/h1-3H2,(H,9,10).
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)acetic acid?
2-(3,3,3-trifluoropropylsulfanyl)acetic acid has a molecular weight of 188.17 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)acetic acid is sourced from PubChem (CID 62034215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).