butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate

C18H24O5S — CID 139512412

IUPACbutyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate
SMILESCCCCOC(=O)COC1CC(COC(=S)Oc2ccccc2)C1
InChIInChI=1S/C18H24O5S/c1-2-3-9-20-17(19)13-21-16-10-14(11-16)12-22-18(24)23-15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-13H2,1H3
InChIKeyCRXLBWSDFUJFRV-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.51
Rot. Bonds9

About butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate

butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate (PubChem CID 139512412) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate.

Molecular Properties

Compound Namebutyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate
PubChem CID139512412
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Namebutyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate
SMILESCCCCOC(=O)COC1CC(COC(=S)Oc2ccccc2)C1
InChIInChI=1S/C18H24O5S/c1-2-3-9-20-17(19)13-21-16-10-14(11-16)12-22-18(24)23-15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-13H2,1H3
InChIKeyCRXLBWSDFUJFRV-UHFFFAOYSA-N
XLogP3.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.51
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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Related Compounds

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CID 139512453
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1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate
CID 144950944
acetic acid;butoxybenzene
CID 162338086
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
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butyl 2-(2-methoxyphenoxy)acetate
CID 54941635

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate?
The IUPAC name of butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate (CID 139512412) is butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate.
What is the SMILES notation for butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate?
The canonical SMILES for butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate is CCCCOC(=O)COC1CC(COC(=S)Oc2ccccc2)C1.
What is the InChIKey of butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate?
The InChIKey is CRXLBWSDFUJFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-2-3-9-20-17(19)13-21-16-10-14(11-16)12-22-18(24)23-15-7-5-4-6-8-15/h4-8,14,16H,2-3,9-13H2,1H3.
What are the key properties of butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate?
butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate has a molecular weight of 352.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(phenoxycarbothioyloxymethyl)cyclobutyl]oxyacetate is sourced from PubChem (CID 139512412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).