4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid

C10H16F2O2S — CID 84799230

IUPAC4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CSCCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyWDDQNMYHVPRAJF-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.88
Rot. Bonds3

About 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid

4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid (PubChem CID 84799230) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid
PubChem CID84799230
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Name4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CSCCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyWDDQNMYHVPRAJF-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
4-Methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoic acid
CID 87339691
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
2-(5,5,6,6,7,7,7-Heptafluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339849
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
4-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoic acid
CID 87340056
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-(5,5-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87340222
4-Methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoic acid
CID 87340265
2-(6,6-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340380
2-(4-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340519

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid (CID 84799230) is 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid is CC(C)CC1(C(=O)O)CSCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid?
The InChIKey is WDDQNMYHVPRAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-7(2)5-9(8(13)14)6-15-4-3-10(9,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid?
4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid has a molecular weight of 238.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84799230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).