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

C10H14F2O2S — CID 84798140

IUPAC3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CSCCC1(F)F
InChIInChI=1S/C10H14F2O2S/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeySNBDLWWVSTXLSD-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.63
Rot. Bonds3

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

3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid (PubChem CID 84798140) has the molecular formula C10H14F2O2S and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
PubChem CID84798140
Molecular FormulaC10H14F2O2S
Molecular Weight236.28 g/mol
Exact Mass236.07
IUPAC Name3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CSCCC1(F)F
InChIInChI=1S/C10H14F2O2S/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeySNBDLWWVSTXLSD-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Thiaspiro(2.5)octane-1-carboxylic acid
CID 62389731
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909
4-(Cyclopropylmethyl)-3-fluorothiane-4-carboxylic acid
CID 84786187
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539
4,4-Difluoro-3-propylthiane-3-carboxylic acid
CID 84789719
4-(Cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84798139
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-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid (CID 84798140) is 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid is O=C(O)C1(CC2CC2)CSCCC1(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid?
The InChIKey is SNBDLWWVSTXLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O2S/c11-10(12)3-4-15-6-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14).
What are the key properties of 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid?
3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid has a molecular weight of 236.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4,4-difluorothiane-3-carboxylic acid is sourced from PubChem (CID 84798140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).