(E)-2-methyl-5-methylsulfanylpent-2-enoic acid

C7H12O2S — CID 87280275

IUPAC(E)-2-methyl-5-methylsulfanylpent-2-enoic acid
SMILESCSCC/C=C(\C)C(=O)O
InChIInChI=1S/C7H12O2S/c1-6(7(8)9)4-3-5-10-2/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyPBJWBAWTHKZXHX-GQCTYLIASA-N
MW160.24 g/mol
LogP1.77
Rot. Bonds4

About (E)-2-methyl-5-methylsulfanylpent-2-enoic acid

(E)-2-methyl-5-methylsulfanylpent-2-enoic acid (PubChem CID 87280275) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (E)-2-methyl-5-methylsulfanylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-5-methylsulfanylpent-2-enoic acid
PubChem CID87280275
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(E)-2-methyl-5-methylsulfanylpent-2-enoic acid
SMILESCSCC/C=C(\C)C(=O)O
InChIInChI=1S/C7H12O2S/c1-6(7(8)9)4-3-5-10-2/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyPBJWBAWTHKZXHX-GQCTYLIASA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-methylsulfanylpent-2-enoic acid?
The IUPAC name of (E)-2-methyl-5-methylsulfanylpent-2-enoic acid (CID 87280275) is (E)-2-methyl-5-methylsulfanylpent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-5-methylsulfanylpent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-5-methylsulfanylpent-2-enoic acid is CSCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-5-methylsulfanylpent-2-enoic acid?
The InChIKey is PBJWBAWTHKZXHX-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(7(8)9)4-3-5-10-2/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+.
What are the key properties of (E)-2-methyl-5-methylsulfanylpent-2-enoic acid?
(E)-2-methyl-5-methylsulfanylpent-2-enoic acid has a molecular weight of 160.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-methylsulfanylpent-2-enoic acid is sourced from PubChem (CID 87280275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).