2-methylidene-6-sulfanylidenehexanoic acid

C7H10O2S — CID 54320811

IUPAC2-methylidene-6-sulfanylidenehexanoic acid
SMILESC=C(CCCC=S)C(=O)O
InChIInChI=1S/C7H10O2S/c1-6(7(8)9)4-2-3-5-10/h5H,1-4H2,(H,8,9)
InChIKeySRNHPXUYIRHVBP-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.80
Rot. Bonds5

About 2-methylidene-6-sulfanylidenehexanoic acid

2-methylidene-6-sulfanylidenehexanoic acid (PubChem CID 54320811) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2-methylidene-6-sulfanylidenehexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-sulfanylidenehexanoic acid
PubChem CID54320811
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name2-methylidene-6-sulfanylidenehexanoic acid
SMILESC=C(CCCC=S)C(=O)O
InChIInChI=1S/C7H10O2S/c1-6(7(8)9)4-2-3-5-10/h5H,1-4H2,(H,8,9)
InChIKeySRNHPXUYIRHVBP-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-sulfanylidenehexanoic acid?
The IUPAC name of 2-methylidene-6-sulfanylidenehexanoic acid (CID 54320811) is 2-methylidene-6-sulfanylidenehexanoic acid.
What is the SMILES notation for 2-methylidene-6-sulfanylidenehexanoic acid?
The canonical SMILES for 2-methylidene-6-sulfanylidenehexanoic acid is C=C(CCCC=S)C(=O)O.
What is the InChIKey of 2-methylidene-6-sulfanylidenehexanoic acid?
The InChIKey is SRNHPXUYIRHVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-6(7(8)9)4-2-3-5-10/h5H,1-4H2,(H,8,9).
What are the key properties of 2-methylidene-6-sulfanylidenehexanoic acid?
2-methylidene-6-sulfanylidenehexanoic acid has a molecular weight of 158.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-sulfanylidenehexanoic acid is sourced from PubChem (CID 54320811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).