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

C10H14F2O2S — CID 84798139

IUPAC4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCSCC1(F)F
InChIInChI=1S/C10H14F2O2S/c11-10(12)6-15-4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyNAQAVYDDLQCCGM-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.63
Rot. Bonds3

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

4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid (PubChem CID 84798139) has the molecular formula C10H14F2O2S and a molecular weight of 236.28 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
PubChem CID84798139
Molecular FormulaC10H14F2O2S
Molecular Weight236.28 g/mol
Exact Mass236.07
IUPAC Name4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid
SMILESO=C(O)C1(CC2CC2)CCSCC1(F)F
InChIInChI=1S/C10H14F2O2S/c11-10(12)6-15-4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14)
InChIKeyNAQAVYDDLQCCGM-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
2-[1-(2,2-Difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-(2,2,2-Trifluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443069
2-[1-(3,3,3-Trifluoropropylsulfanylmethyl)cyclopropyl]acetic acid
CID 65443900
4,4,4-Trifluoro-3-(thian-4-yl)butanoic acid
CID 83824982
2-(4-Fluorothian-3-yl)acetic acid
CID 84767636
2-(4,4-Difluorothian-3-yl)acetic acid
CID 84773909
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
3-(Cyclopropylmethyl)-4-fluorothiane-3-carboxylic acid
CID 84786188
4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid (CID 84798139) is 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid is O=C(O)C1(CC2CC2)CCSCC1(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid?
The InChIKey is NAQAVYDDLQCCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O2S/c11-10(12)6-15-4-3-9(10,8(13)14)5-7-1-2-7/h7H,1-6H2,(H,13,14).
What are the key properties of 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid?
4-(cyclopropylmethyl)-3,3-difluorothiane-4-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 4-(cyclopropylmethyl)-3,3-difluorothiane-4-carboxylic acid is sourced from PubChem (CID 84798139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).