1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid

C8H14O2S — CID 65137169

IUPAC1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-3-6(2)11-8(4-5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyVIOUJHRUKHDGDN-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.14
Rot. Bonds4

About 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid

1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 65137169) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
PubChem CID65137169
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
SMILESCCC(C)SC1(C(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-3-6(2)11-8(4-5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyVIOUJHRUKHDGDN-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid (CID 65137169) is 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid is CCC(C)SC1(C(=O)O)CC1.
What is the InChIKey of 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is VIOUJHRUKHDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-6(2)11-8(4-5-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid?
1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 174.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 65137169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).