2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid

C6H7F5O2S — CID 88538709

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O2S/c7-5(8,6(9,10)11)1-2-14-3-4(12)13/h1-3H2,(H,12,13)
InChIKeyRKSDGRVNLPLGDM-UHFFFAOYSA-N
MW238.18 g/mol
LogP2.39
Rot. Bonds5

About 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid

2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid (PubChem CID 88538709) has the molecular formula C6H7F5O2S and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid
PubChem CID88538709
Molecular FormulaC6H7F5O2S
Molecular Weight238.18 g/mol
Exact Mass238.01
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid
SMILESO=C(O)CSCCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O2S/c7-5(8,6(9,10)11)1-2-14-3-4(12)13/h1-3H2,(H,12,13)
InChIKeyRKSDGRVNLPLGDM-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Poly(difluoromethylene), alpha-(2-((2-carboxyethyl)thio)ethyl)-omega-fluoro-
CID 171658
[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)thio]acetic acid
CID 14619019
[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)thio]acetic acid
CID 101883966
3-[(Trifluoromethyl)sulfanyl]propanoic acid
CID 12809749
4:2 Fluorotelomer thia acetic acid
CID 14619016
10:2 Fluorotelomer thia acetic acid
CID 139597966
2-(1-Trifluoromethylvinylthio)acetic acid
CID 14812099
2:2 Fluorotelomer thia propanoic acid
CID 21124993
2-((3,3,3-Trifluoropropyl)thio)acetic acid
CID 62034215
a-Ethylthio-hexafluoroisobutyric acid
CID 129812425
2-[(Heptafluoropropyl)sulfanyl]acetic acid
CID 3393542
2-[(Pentafluoroethyl)sulfanyl]propanoic acid
CID 12890633

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid (CID 88538709) is 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid is O=C(O)CSCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid?
The InChIKey is RKSDGRVNLPLGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O2S/c7-5(8,6(9,10)11)1-2-14-3-4(12)13/h1-3H2,(H,12,13).
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid?
2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid has a molecular weight of 238.18 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetic acid is sourced from PubChem (CID 88538709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).