ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate

C16H18O3S3 — CID 155544209

IUPACethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C16H18O3S3/c1-2-18-15(17)5-3-4-10-19-13-8-6-12(7-9-13)14-11-16(20)22-21-14/h6-9,11H,2-5,10H2,1H3
InChIKeySOAKFTPLZCLMRX-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.32
Rot. Bonds8

About ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate

ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate (PubChem CID 155544209) has the molecular formula C16H18O3S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
PubChem CID155544209
Molecular FormulaC16H18O3S3
Molecular Weight354.52 g/mol
Exact Mass354.04
IUPAC Nameethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C16H18O3S3/c1-2-18-15(17)5-3-4-10-19-13-8-6-12(7-9-13)14-11-16(20)22-21-14/h6-9,11H,2-5,10H2,1H3
InChIKeySOAKFTPLZCLMRX-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate (CID 155544209) is ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate is CCOC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The InChIKey is SOAKFTPLZCLMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S3/c1-2-18-15(17)5-3-4-10-19-13-8-6-12(7-9-13)14-11-16(20)22-21-14/h6-9,11H,2-5,10H2,1H3.
What are the key properties of ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate has a molecular weight of 354.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate is sourced from PubChem (CID 155544209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).