2-hept-6-enylthiolane-2-carboxylic acid

C12H20O2S — CID 107010607

IUPAC2-hept-6-enylthiolane-2-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCCS1
InChIInChI=1S/C12H20O2S/c1-2-3-4-5-6-8-12(11(13)14)9-7-10-15-12/h2H,1,3-10H2,(H,13,14)
InChIKeyDSYPUDCKBCMERK-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.47
Rot. Bonds7

About 2-hept-6-enylthiolane-2-carboxylic acid

2-hept-6-enylthiolane-2-carboxylic acid (PubChem CID 107010607) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-hept-6-enylthiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-hept-6-enylthiolane-2-carboxylic acid
PubChem CID107010607
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-hept-6-enylthiolane-2-carboxylic acid
SMILESC=CCCCCCC1(C(=O)O)CCCS1
InChIInChI=1S/C12H20O2S/c1-2-3-4-5-6-8-12(11(13)14)9-7-10-15-12/h2H,1,3-10H2,(H,13,14)
InChIKeyDSYPUDCKBCMERK-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enylthiolane-2-carboxylic acid?
The IUPAC name of 2-hept-6-enylthiolane-2-carboxylic acid (CID 107010607) is 2-hept-6-enylthiolane-2-carboxylic acid.
What is the SMILES notation for 2-hept-6-enylthiolane-2-carboxylic acid?
The canonical SMILES for 2-hept-6-enylthiolane-2-carboxylic acid is C=CCCCCCC1(C(=O)O)CCCS1.
What is the InChIKey of 2-hept-6-enylthiolane-2-carboxylic acid?
The InChIKey is DSYPUDCKBCMERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-3-4-5-6-8-12(11(13)14)9-7-10-15-12/h2H,1,3-10H2,(H,13,14).
What are the key properties of 2-hept-6-enylthiolane-2-carboxylic acid?
2-hept-6-enylthiolane-2-carboxylic acid has a molecular weight of 228.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enylthiolane-2-carboxylic acid is sourced from PubChem (CID 107010607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).