(E)-7-(thiiran-2-yl)hept-6-enoic acid

C9H14O2S — CID 87671291

IUPAC(E)-7-(thiiran-2-yl)hept-6-enoic acid
SMILESO=C(O)CCCC/C=C/C1CS1
InChIInChI=1S/C9H14O2S/c10-9(11)6-4-2-1-3-5-8-7-12-8/h3,5,8H,1-2,4,6-7H2,(H,10,11)/b5-3+
InChIKeyCEOAMNGPXANLTF-HWKANZROSA-N
MW186.28 g/mol
LogP2.30
Rot. Bonds6

About (E)-7-(thiiran-2-yl)hept-6-enoic acid

(E)-7-(thiiran-2-yl)hept-6-enoic acid (PubChem CID 87671291) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (E)-7-(thiiran-2-yl)hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(thiiran-2-yl)hept-6-enoic acid
PubChem CID87671291
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(E)-7-(thiiran-2-yl)hept-6-enoic acid
SMILESO=C(O)CCCC/C=C/C1CS1
InChIInChI=1S/C9H14O2S/c10-9(11)6-4-2-1-3-5-8-7-12-8/h3,5,8H,1-2,4,6-7H2,(H,10,11)/b5-3+
InChIKeyCEOAMNGPXANLTF-HWKANZROSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(thiiran-2-yl)hept-6-enoic acid?
The IUPAC name of (E)-7-(thiiran-2-yl)hept-6-enoic acid (CID 87671291) is (E)-7-(thiiran-2-yl)hept-6-enoic acid.
What is the SMILES notation for (E)-7-(thiiran-2-yl)hept-6-enoic acid?
The canonical SMILES for (E)-7-(thiiran-2-yl)hept-6-enoic acid is O=C(O)CCCC/C=C/C1CS1.
What is the InChIKey of (E)-7-(thiiran-2-yl)hept-6-enoic acid?
The InChIKey is CEOAMNGPXANLTF-HWKANZROSA-N. The full InChI is InChI=1S/C9H14O2S/c10-9(11)6-4-2-1-3-5-8-7-12-8/h3,5,8H,1-2,4,6-7H2,(H,10,11)/b5-3+.
What are the key properties of (E)-7-(thiiran-2-yl)hept-6-enoic acid?
(E)-7-(thiiran-2-yl)hept-6-enoic acid has a molecular weight of 186.28 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(thiiran-2-yl)hept-6-enoic acid is sourced from PubChem (CID 87671291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).