3-butyl-4-fluorothiane-3-carboxylic acid

C10H17FO2S — CID 84787539

IUPAC3-butyl-4-fluorothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C10H17FO2S/c1-2-3-5-10(9(12)13)7-14-6-4-8(10)11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyCWHQJHIFEKGJAT-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.72
Rot. Bonds4

About 3-butyl-4-fluorothiane-3-carboxylic acid

3-butyl-4-fluorothiane-3-carboxylic acid (PubChem CID 84787539) has the molecular formula C10H17FO2S and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-butyl-4-fluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-fluorothiane-3-carboxylic acid
PubChem CID84787539
Molecular FormulaC10H17FO2S
Molecular Weight220.31 g/mol
Exact Mass220.09
IUPAC Name3-butyl-4-fluorothiane-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CSCCC1F
InChIInChI=1S/C10H17FO2S/c1-2-3-5-10(9(12)13)7-14-6-4-8(10)11/h8H,2-7H2,1H3,(H,12,13)
InChIKeyCWHQJHIFEKGJAT-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.72
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-pentafluoropentylsulfanyl)hexanoic acid
CID 142648287
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
2,5-Dimethyl-5-(beta-carboxyethyl)tetrahydro-4-thiopyranone
CID 129870895
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
3-Ethyl-4-fluorothiane-3-carboxylic acid
CID 84772422
3-Fluoro-4-propylthiane-4-carboxylic acid
CID 84779160
4-Fluoro-3-propylthiane-3-carboxylic acid
CID 84779162
3-Ethyl-4,4-difluorothiane-3-carboxylic acid
CID 84781203
4-(Cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
CID 84786187

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-fluorothiane-3-carboxylic acid?
The IUPAC name of 3-butyl-4-fluorothiane-3-carboxylic acid (CID 84787539) is 3-butyl-4-fluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-butyl-4-fluorothiane-3-carboxylic acid?
The canonical SMILES for 3-butyl-4-fluorothiane-3-carboxylic acid is CCCCC1(C(=O)O)CSCCC1F.
What is the InChIKey of 3-butyl-4-fluorothiane-3-carboxylic acid?
The InChIKey is CWHQJHIFEKGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2S/c1-2-3-5-10(9(12)13)7-14-6-4-8(10)11/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-butyl-4-fluorothiane-3-carboxylic acid?
3-butyl-4-fluorothiane-3-carboxylic acid has a molecular weight of 220.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-fluorothiane-3-carboxylic acid is sourced from PubChem (CID 84787539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).