3-butyl-4,4-difluorothiane-3-carboxylic acid

C10H16F2O2S — CID 84799231

IUPAC3-butyl-4,4-difluorothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CSCCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyUQWZAHCSPLYMAZ-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.02
Rot. Bonds4

About 3-butyl-4,4-difluorothiane-3-carboxylic acid

3-butyl-4,4-difluorothiane-3-carboxylic acid (PubChem CID 84799231) has the molecular formula C10H16F2O2S and a molecular weight of 238.30 g/mol. Its IUPAC name is 3-butyl-4,4-difluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4,4-difluorothiane-3-carboxylic acid
PubChem CID84799231
Molecular FormulaC10H16F2O2S
Molecular Weight238.30 g/mol
Exact Mass238.08
IUPAC Name3-butyl-4,4-difluorothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CSCCC1(F)F
InChIInChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14)
InChIKeyUQWZAHCSPLYMAZ-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.02
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
2-(5,5,6,6,6-Pentafluorohexylsulfanyl)-2-propylhexanoic acid
CID 89904199
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfinyl)hexanoic acid
CID 141018072
2-Butyl-6-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoic acid
CID 142648287
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
2,2,4-Trimethyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)pentanoic acid
CID 164092057
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid
CID 166867217
2,2-Difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetic acid
CID 79947128
2,2-Difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955103
2-(4,4,4-Trifluorobutyl)thiolane-2-carboxylic acid
CID 83173765
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
3-Ethyl-4-fluorothiane-3-carboxylic acid
CID 84772422

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-difluorothiane-3-carboxylic acid?
The IUPAC name of 3-butyl-4,4-difluorothiane-3-carboxylic acid (CID 84799231) is 3-butyl-4,4-difluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-butyl-4,4-difluorothiane-3-carboxylic acid?
The canonical SMILES for 3-butyl-4,4-difluorothiane-3-carboxylic acid is CCCCC1(C(=O)O)CSCCC1(F)F.
What is the InChIKey of 3-butyl-4,4-difluorothiane-3-carboxylic acid?
The InChIKey is UQWZAHCSPLYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2S/c1-2-3-4-9(8(13)14)7-15-6-5-10(9,11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-butyl-4,4-difluorothiane-3-carboxylic acid?
3-butyl-4,4-difluorothiane-3-carboxylic acid has a molecular weight of 238.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,4-difluorothiane-3-carboxylic acid is sourced from PubChem (CID 84799231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).