ethyl 5-(3H-dithiol-3-yl)pentanoate

C10H16O2S2 — CID 140991651

IUPACethyl 5-(3H-dithiol-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1C=CSS1
InChIInChI=1S/C10H16O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h7-9H,2-6H2,1H3
InChIKeyDLKIANIVNLHLAZ-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.39
Rot. Bonds6

About ethyl 5-(3H-dithiol-3-yl)pentanoate

ethyl 5-(3H-dithiol-3-yl)pentanoate (PubChem CID 140991651) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethyl 5-(3H-dithiol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(3H-dithiol-3-yl)pentanoate
PubChem CID140991651
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Nameethyl 5-(3H-dithiol-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1C=CSS1
InChIInChI=1S/C10H16O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h7-9H,2-6H2,1H3
InChIKeyDLKIANIVNLHLAZ-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(3H-dithiol-3-yl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3H-dithiol-3-yl)pentanoate?
The IUPAC name of ethyl 5-(3H-dithiol-3-yl)pentanoate (CID 140991651) is ethyl 5-(3H-dithiol-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(3H-dithiol-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(3H-dithiol-3-yl)pentanoate is CCOC(=O)CCCCC1C=CSS1.
What is the InChIKey of ethyl 5-(3H-dithiol-3-yl)pentanoate?
The InChIKey is DLKIANIVNLHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-2-12-10(11)6-4-3-5-9-7-8-13-14-9/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 5-(3H-dithiol-3-yl)pentanoate?
ethyl 5-(3H-dithiol-3-yl)pentanoate has a molecular weight of 232.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3H-dithiol-3-yl)pentanoate is sourced from PubChem (CID 140991651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).