2-(2-cyanopropan-2-ylsulfanyl)acetic acid

C6H9NO2S — CID 91039109

IUPAC2-(2-cyanopropan-2-ylsulfanyl)acetic acid
SMILESCC(C)(C#N)SCC(=O)O
InChIInChI=1S/C6H9NO2S/c1-6(2,4-7)10-3-5(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyBPCAWMPQIHESLY-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.11
Rot. Bonds3

About 2-(2-cyanopropan-2-ylsulfanyl)acetic acid

2-(2-cyanopropan-2-ylsulfanyl)acetic acid (PubChem CID 91039109) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-ylsulfanyl)acetic acid
PubChem CID91039109
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name2-(2-cyanopropan-2-ylsulfanyl)acetic acid
SMILESCC(C)(C#N)SCC(=O)O
InChIInChI=1S/C6H9NO2S/c1-6(2,4-7)10-3-5(8)9/h3H2,1-2H3,(H,8,9)
InChIKeyBPCAWMPQIHESLY-UHFFFAOYSA-N
XLogP1.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-ylsulfanyl)acetic acid?
The IUPAC name of 2-(2-cyanopropan-2-ylsulfanyl)acetic acid (CID 91039109) is 2-(2-cyanopropan-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-cyanopropan-2-ylsulfanyl)acetic acid is CC(C)(C#N)SCC(=O)O.
What is the InChIKey of 2-(2-cyanopropan-2-ylsulfanyl)acetic acid?
The InChIKey is BPCAWMPQIHESLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-6(2,4-7)10-3-5(8)9/h3H2,1-2H3,(H,8,9).
What are the key properties of 2-(2-cyanopropan-2-ylsulfanyl)acetic acid?
2-(2-cyanopropan-2-ylsulfanyl)acetic acid has a molecular weight of 159.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 91039109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).