3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid

C11H16F2O2S — CID 84803916

IUPAC3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)CSCCC1(F)F
InChIInChI=1S/C11H16F2O2S/c12-11(13)4-5-16-7-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15)
InChIKeyNFBFBTHZELDZNH-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.02
Rot. Bonds3

About 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid

3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid (PubChem CID 84803916) has the molecular formula C11H16F2O2S and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
PubChem CID84803916
Molecular FormulaC11H16F2O2S
Molecular Weight250.31 g/mol
Exact Mass250.08
IUPAC Name3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)CSCCC1(F)F
InChIInChI=1S/C11H16F2O2S/c12-11(13)4-5-16-7-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15)
InChIKeyNFBFBTHZELDZNH-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167724184
1-(Tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 58814825
4,4-Difluoro-1-(propan-2-ylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 143106081
3-Thiabicyclohexanecarboxylic acid
CID 129777947
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
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
4-Butyl-3,3-difluorothiane-4-carboxylic acid
CID 84799228
4,4-Difluoro-3-(2-methylpropyl)thiane-3-carboxylic acid
CID 84799230
3-Butyl-4,4-difluorothiane-3-carboxylic acid
CID 84799231
4-(Cyclobutylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84803914

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid (CID 84803916) is 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid is O=C(O)C1(CC2CCC2)CSCCC1(F)F.
What is the InChIKey of 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The InChIKey is NFBFBTHZELDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2S/c12-11(13)4-5-16-7-10(11,9(14)15)6-8-2-1-3-8/h8H,1-7H2,(H,14,15).
What are the key properties of 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid?
3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid has a molecular weight of 250.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid is sourced from PubChem (CID 84803916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).