[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate

C49H96O4S — CID 87731863

IUPAC[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C(C)=S)C(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O4S/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-48(50)53-49(46(4)54)47(52-44-41-38-35-32-29-25-22-19-16-13-10-7-3)45-51-43-40-37-34-31-28-24-21-18-15-12-9-6-2/h47,49H,5-45H2,1-4H3
InChIKeyDUTCBFRLCZYYAG-UHFFFAOYSA-N
MW781.37 g/mol
LogP16.57
Rot. Bonds46

About [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate

[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate (PubChem CID 87731863) has the molecular formula C49H96O4S and a molecular weight of 781.37 g/mol. Its IUPAC name is [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate
PubChem CID87731863
Molecular FormulaC49H96O4S
Molecular Weight781.37 g/mol
Exact Mass780.70
IUPAC Name[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C(C)=S)C(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C49H96O4S/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-48(50)53-49(46(4)54)47(52-44-41-38-35-32-29-25-22-19-16-13-10-7-3)45-51-43-40-37-34-31-28-24-21-18-15-12-9-6-2/h47,49H,5-45H2,1-4H3
InChIKeyDUTCBFRLCZYYAG-UHFFFAOYSA-N
XLogP16.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.37
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
bis(1,2-dibutoxyethyl) decanedioate
CID 174729483
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
CID 168985500
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
2,3-didecoxypropyl decanoate
CID 87344729
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326

Frequently Asked Questions

What is the IUPAC name of [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate?
The IUPAC name of [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate (CID 87731863) is [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate.
What is the SMILES notation for [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate?
The canonical SMILES for [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C(C)=S)C(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate?
The InChIKey is DUTCBFRLCZYYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4S/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-48(50)53-49(46(4)54)47(52-44-41-38-35-32-29-25-22-19-16-13-10-7-3)45-51-43-40-37-34-31-28-24-21-18-15-12-9-6-2/h47,49H,5-45H2,1-4H3.
What are the key properties of [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate?
[4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate has a molecular weight of 781.37 g/mol, XLogP of 16.57, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-sulfanylidene-1,2-di(tetradecoxy)pentan-3-yl] hexadecanoate is sourced from PubChem (CID 87731863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).