2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid

C9H17NO2S — CID 66228407

IUPAC2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid
SMILESCCC(N)CSC(C(=O)O)C1CC1
InChIInChI=1S/C9H17NO2S/c1-2-7(10)5-13-8(9(11)12)6-3-4-6/h6-8H,2-5,10H2,1H3,(H,11,12)
InChIKeyBLVHLEMFIFXDQR-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.32
Rot. Bonds6

About 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid

2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid (PubChem CID 66228407) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid
PubChem CID66228407
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid
SMILESCCC(N)CSC(C(=O)O)C1CC1
InChIInChI=1S/C9H17NO2S/c1-2-7(10)5-13-8(9(11)12)6-3-4-6/h6-8H,2-5,10H2,1H3,(H,11,12)
InChIKeyBLVHLEMFIFXDQR-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid?
The IUPAC name of 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid (CID 66228407) is 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid is CCC(N)CSC(C(=O)O)C1CC1.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid?
The InChIKey is BLVHLEMFIFXDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-7(10)5-13-8(9(11)12)6-3-4-6/h6-8H,2-5,10H2,1H3,(H,11,12).
What are the key properties of 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid?
2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-2-cyclopropylacetic acid is sourced from PubChem (CID 66228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).