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

C15H16O3S3 — CID 155533925

IUPACmethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O3S3/c1-17-14(16)4-2-3-9-18-12-7-5-11(6-8-12)13-10-15(19)21-20-13/h5-8,10H,2-4,9H2,1H3
InChIKeyVJBGPTPFTAMQFX-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.93
Rot. Bonds7

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

methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate (PubChem CID 155533925) has the molecular formula C15H16O3S3 and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
PubChem CID155533925
Molecular FormulaC15H16O3S3
Molecular Weight340.49 g/mol
Exact Mass340.03
IUPAC Namemethyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O3S3/c1-17-14(16)4-2-3-9-18-12-7-5-11(6-8-12)13-10-15(19)21-20-13/h5-8,10H,2-4,9H2,1H3
InChIKeyVJBGPTPFTAMQFX-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.93
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 methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The IUPAC name of methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate (CID 155533925) is methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate.
What is the SMILES notation for methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The canonical SMILES for methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate is COC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
The InChIKey is VJBGPTPFTAMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S3/c1-17-14(16)4-2-3-9-18-12-7-5-11(6-8-12)13-10-15(19)21-20-13/h5-8,10H,2-4,9H2,1H3.
What are the key properties of methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate?
methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate has a molecular weight of 340.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanoate is sourced from PubChem (CID 155533925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).