3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid

C13H23F3O2S — CID 87340857

IUPAC3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O2S/c1-12(2,3)10(11(17)18)19-9-7-5-4-6-8-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyCNUHKQOLNYRMJH-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.73
Rot. Bonds8

About 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid

3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid (PubChem CID 87340857) has the molecular formula C13H23F3O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
PubChem CID87340857
Molecular FormulaC13H23F3O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
SMILESCC(C)(C)C(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C13H23F3O2S/c1-12(2,3)10(11(17)18)19-9-7-5-4-6-8-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyCNUHKQOLNYRMJH-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.73
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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Related Compounds

2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341993
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
8,8,8-trifluoro-2-propyloctanoic acid
CID 15512431
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid (CID 87340857) is 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid is CC(C)(C)C(SCCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The InChIKey is CNUHKQOLNYRMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2S/c1-12(2,3)10(11(17)18)19-9-7-5-4-6-8-13(14,15)16/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid has a molecular weight of 300.39 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid is sourced from PubChem (CID 87340857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).