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

C10H15FO2S — CID 84786187

IUPAC4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCSCC1F
InChIInChI=1S/C10H15FO2S/c11-8-6-14-4-3-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13)
InChIKeyGVJZIRCJZPBDKA-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.33
Rot. Bonds3

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

4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid (PubChem CID 84786187) has the molecular formula C10H15FO2S and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
PubChem CID84786187
Molecular FormulaC10H15FO2S
Molecular Weight218.29 g/mol
Exact Mass218.08
IUPAC Name4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCSCC1F
InChIInChI=1S/C10H15FO2S/c11-8-6-14-4-3-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13)
InChIKeyGVJZIRCJZPBDKA-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-(3-Fluorothian-3-yl)acetic acid
CID 83816755
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
3-Ethyl-4-fluorothiane-3-carboxylic acid
CID 84772422
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909
3-Fluoro-4-propylthiane-4-carboxylic acid
CID 84779160
4-Fluoro-3-propylthiane-3-carboxylic acid
CID 84779162
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539
4,4-Difluoro-3-propylthiane-3-carboxylic acid
CID 84789719

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid (CID 84786187) is 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid is O=C(O)C1(CC2CC2)CCSCC1F.
What is the InChIKey of 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid?
The InChIKey is GVJZIRCJZPBDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO2S/c11-8-6-14-4-3-10(8,9(12)13)5-7-1-2-7/h7-8H,1-6H2,(H,12,13).
What are the key properties of 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid?
4-(cyclopropylmethyl)-3-fluorothiane-4-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 4-(cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid is sourced from PubChem (CID 84786187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).