ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate

C27H36O4S — CID 54580674

IUPACethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC
InChIInChI=1S/C27H36O4S/c1-3-5-14-26(27(28)29-4-2)32-23-17-15-22(16-18-23)30-19-9-20-31-25-13-8-11-21-10-6-7-12-24(21)25/h8,11,13,15-18,26H,3-7,9-10,12,14,19-20H2,1-2H3
InChIKeyQXGDTPBHDMFVCC-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.63
Rot. Bonds13

About ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate

ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate (PubChem CID 54580674) has the molecular formula C27H36O4S and a molecular weight of 456.65 g/mol. Its IUPAC name is ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate
PubChem CID54580674
Molecular FormulaC27H36O4S
Molecular Weight456.65 g/mol
Exact Mass456.23
IUPAC Nameethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC
InChIInChI=1S/C27H36O4S/c1-3-5-14-26(27(28)29-4-2)32-23-17-15-22(16-18-23)30-19-9-20-31-25-13-8-11-21-10-6-7-12-24(21)25/h8,11,13,15-18,26H,3-7,9-10,12,14,19-20H2,1-2H3
InChIKeyQXGDTPBHDMFVCC-UHFFFAOYSA-N
XLogP6.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate?
The IUPAC name of ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate (CID 54580674) is ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate.
What is the SMILES notation for ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate?
The canonical SMILES for ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate is CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate?
The InChIKey is QXGDTPBHDMFVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4S/c1-3-5-14-26(27(28)29-4-2)32-23-17-15-22(16-18-23)30-19-9-20-31-25-13-8-11-21-10-6-7-12-24(21)25/h8,11,13,15-18,26H,3-7,9-10,12,14,19-20H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate?
ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate has a molecular weight of 456.65 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]phenyl]sulfanylhexanoate is sourced from PubChem (CID 54580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).