3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid

C10H15FO2S — CID 84786188

IUPAC3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CSCCC1F
InChIInChI=1S/C10H15FO2S/c11-8-3-4-14-6-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13)
InChIKeyUSGWZRRHVVYTGC-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.33
Rot. Bonds3

About 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid

3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid (PubChem CID 84786188) has the molecular formula C10H15FO2S and a molecular weight of 218.29 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
PubChem CID84786188
Molecular FormulaC10H15FO2S
Molecular Weight218.29 g/mol
Exact Mass218.08
IUPAC Name3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CSCCC1F
InChIInChI=1S/C10H15FO2S/c11-8-3-4-14-6-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13)
InChIKeyUSGWZRRHVVYTGC-UHFFFAOYSA-N
XLogP2.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Thiaspiro(2.5)octane-1-carboxylic acid
CID 62389731
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
4-Fluoro-3-propylthiane-3-carboxylic acid
CID 84779162
4-(Cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
CID 84786187
4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539
4-(Cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84798139
3-(Cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84798140
3-Butyl-4,4-difluorothiane-3-carboxylic acid
CID 84799231
4-(Cyclobutylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84803914
3-(Cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84803916
Methyl 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylate
CID 84803917

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid (CID 84786188) is 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid is O=C(O)C1(CC2CC2)CSCCC1F.
What is the InChIKey of 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid?
The InChIKey is USGWZRRHVVYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2S/c11-8-3-4-14-6-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13).
What are the key properties of 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid?
3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid has a molecular weight of 218.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid is sourced from PubChem (CID 84786188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).