O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate

C30H56O6S3 — CID 54287553

IUPACO-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
SMILESCCCCCCC(=S)OCCOCC(COCCOC(=S)CCCCCC)OCCOC(=S)CCCCCC
InChIInChI=1S/C30H56O6S3/c1-4-7-10-13-16-28(37)34-21-19-31-25-27(33-23-24-36-30(39)18-15-12-9-6-3)26-32-20-22-35-29(38)17-14-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyRVFCQCKOFKWQNU-UHFFFAOYSA-N
MW608.97 g/mol
LogP8.35
Rot. Bonds29

About O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate

O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate (PubChem CID 54287553) has the molecular formula C30H56O6S3 and a molecular weight of 608.97 g/mol. Its IUPAC name is O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate.

Molecular Properties

Compound NameO-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
PubChem CID54287553
Molecular FormulaC30H56O6S3
Molecular Weight608.97 g/mol
Exact Mass608.32
IUPAC NameO-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
SMILESCCCCCCC(=S)OCCOCC(COCCOC(=S)CCCCCC)OCCOC(=S)CCCCCC
InChIInChI=1S/C30H56O6S3/c1-4-7-10-13-16-28(37)34-21-19-31-25-27(33-23-24-36-30(39)18-15-12-9-6-3)26-32-20-22-35-29(38)17-14-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyRVFCQCKOFKWQNU-UHFFFAOYSA-N
XLogP8.35
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

O-dodecyl heptanethioate
CID 140990759
O-propyl hexanethioate
CID 139806160
O-heptadecyl pentanethioate
CID 139806129
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2,3-didecoxypropyl decanoate
CID 87344729
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
2-(2-methoxyethoxy)ethyl 3-[(2R)-2,3-didodecoxypropoxy]propanoate
CID 170658328
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543

Frequently Asked Questions

What is the IUPAC name of O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate?
The IUPAC name of O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate (CID 54287553) is O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate.
What is the SMILES notation for O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate?
The canonical SMILES for O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate is CCCCCCC(=S)OCCOCC(COCCOC(=S)CCCCCC)OCCOC(=S)CCCCCC.
What is the InChIKey of O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate?
The InChIKey is RVFCQCKOFKWQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6S3/c1-4-7-10-13-16-28(37)34-21-19-31-25-27(33-23-24-36-30(39)18-15-12-9-6-3)26-32-20-22-35-29(38)17-14-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate?
O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate has a molecular weight of 608.97 g/mol, XLogP of 8.35, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate is sourced from PubChem (CID 54287553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).