tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate

C15H16O3S3 — CID 172537438

IUPACtert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O3S3/c1-15(2,3)18-13(16)9-17-11-6-4-10(5-7-11)12-8-14(19)21-20-12/h4-8H,9H2,1-3H3
InChIKeyHWPWGTGQFNATJR-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate

tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate (PubChem CID 172537438) has the molecular formula C15H16O3S3 and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
PubChem CID172537438
Molecular FormulaC15H16O3S3
Molecular Weight340.49 g/mol
Exact Mass340.03
IUPAC Nametert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C15H16O3S3/c1-15(2,3)18-13(16)9-17-11-6-4-10(5-7-11)12-8-14(19)21-20-12/h4-8H,9H2,1-3H3
InChIKeyHWPWGTGQFNATJR-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate
CID 146558562
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate (CID 172537438) is tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The InChIKey is HWPWGTGQFNATJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S3/c1-15(2,3)18-13(16)9-17-11-6-4-10(5-7-11)12-8-14(19)21-20-12/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate has a molecular weight of 340.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate is sourced from PubChem (CID 172537438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).