2-methylidene-5,6-bis(sulfanylidene)hexanoic acid

C7H8O2S2 — CID 87147810

IUPAC2-methylidene-5,6-bis(sulfanylidene)hexanoic acid
SMILESC=C(CCC(=S)C=S)C(=O)O
InChIInChI=1S/C7H8O2S2/c1-5(7(8)9)2-3-6(11)4-10/h4H,1-3H2,(H,8,9)
InChIKeyFAIZERKDCNSLCQ-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.78
Rot. Bonds5

About 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid

2-methylidene-5,6-bis(sulfanylidene)hexanoic acid (PubChem CID 87147810) has the molecular formula C7H8O2S2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid.

Molecular Properties

Compound Name2-methylidene-5,6-bis(sulfanylidene)hexanoic acid
PubChem CID87147810
Molecular FormulaC7H8O2S2
Molecular Weight188.27 g/mol
Exact Mass188.00
IUPAC Name2-methylidene-5,6-bis(sulfanylidene)hexanoic acid
SMILESC=C(CCC(=S)C=S)C(=O)O
InChIInChI=1S/C7H8O2S2/c1-5(7(8)9)2-3-6(11)4-10/h4H,1-3H2,(H,8,9)
InChIKeyFAIZERKDCNSLCQ-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', '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-5,6-bis(sulfanylidene)hexanoic acid?
The IUPAC name of 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid (CID 87147810) is 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid.
What is the SMILES notation for 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid?
The canonical SMILES for 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid is C=C(CCC(=S)C=S)C(=O)O.
What is the InChIKey of 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid?
The InChIKey is FAIZERKDCNSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2/c1-5(7(8)9)2-3-6(11)4-10/h4H,1-3H2,(H,8,9).
What are the key properties of 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid?
2-methylidene-5,6-bis(sulfanylidene)hexanoic acid has a molecular weight of 188.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5,6-bis(sulfanylidene)hexanoic acid is sourced from PubChem (CID 87147810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).