2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid

C8H14O2S — CID 77074797

IUPAC2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid
SMILESCC(=CCSC(C)C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)11-5-4-7(3)8(9)10/h4,6H,5H2,1-3H3,(H,9,10)
InChIKeyNFEIGBDSFDVTIM-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds4

About 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid

2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid (PubChem CID 77074797) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid
PubChem CID77074797
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid
SMILESCC(=CCSC(C)C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)11-5-4-7(3)8(9)10/h4,6H,5H2,1-3H3,(H,9,10)
InChIKeyNFEIGBDSFDVTIM-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid?
The IUPAC name of 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid (CID 77074797) is 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid.
What is the SMILES notation for 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid?
The canonical SMILES for 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid is CC(=CCSC(C)C)C(=O)O.
What is the InChIKey of 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid?
The InChIKey is NFEIGBDSFDVTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)11-5-4-7(3)8(9)10/h4,6H,5H2,1-3H3,(H,9,10).
What are the key properties of 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid?
2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid is sourced from PubChem (CID 77074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).