1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione

C27H52O2S6 — CID 167568027

IUPAC1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione
SMILESO=C(CCCCCC(=O)C(CCCS)(CCCS)CCCS)C(CCCS)(CCCS)CCCS
InChIInChI=1S/C27H52O2S6/c28-24(26(12-4-18-30,13-5-19-31)14-6-20-32)10-2-1-3-11-25(29)27(15-7-21-33,16-8-22-34)17-9-23-35/h30-35H,1-23H2
InChIKeyGUNHFFYAOCQWKV-UHFFFAOYSA-N
MW601.11 g/mol
LogP8.31
Rot. Bonds26

About 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione

1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione (PubChem CID 167568027) has the molecular formula C27H52O2S6 and a molecular weight of 601.11 g/mol. Its IUPAC name is 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione.

Molecular Properties

Compound Name1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione
PubChem CID167568027
Molecular FormulaC27H52O2S6
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione
SMILESO=C(CCCCCC(=O)C(CCCS)(CCCS)CCCS)C(CCCS)(CCCS)CCCS
InChIInChI=1S/C27H52O2S6/c28-24(26(12-4-18-30,13-5-19-31)14-6-20-32)10-2-1-3-11-25(29)27(15-7-21-33,16-8-22-34)17-9-23-35/h30-35H,1-23H2
InChIKeyGUNHFFYAOCQWKV-UHFFFAOYSA-N
XLogP8.31
TPSA34.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
CID 167600523
1,13-bis(sulfanyl)tridecan-7-one
CID 151077542
2,2-bis(10-sulfanyldecyl)hexanedioic acid
CID 20559919
33-sulfanyltritriacontanoic acid
CID 87682826
2,2-bis(4-sulfanylbutyl)hexanedioic acid
CID 20559940
CID 126646561
CID 126646561
lithium 11-sulfanylundecanoate
CID 175840198
sodium 9-sulfanylnonanoate
CID 175840191
lithium 19-sulfanylnonadecanoate
CID 175840181
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
N-hydroxy-31-sulfanylhentriacontanamide
CID 87684217
N-hydroxy-26-sulfanylhexacosanamide
CID 87681311

Frequently Asked Questions

What is the IUPAC name of 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione?
The IUPAC name of 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione (CID 167568027) is 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione.
What is the SMILES notation for 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione?
The canonical SMILES for 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione is O=C(CCCCCC(=O)C(CCCS)(CCCS)CCCS)C(CCCS)(CCCS)CCCS.
What is the InChIKey of 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione?
The InChIKey is GUNHFFYAOCQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2S6/c28-24(26(12-4-18-30,13-5-19-31)14-6-20-32)10-2-1-3-11-25(29)27(15-7-21-33,16-8-22-34)17-9-23-35/h30-35H,1-23H2.
What are the key properties of 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione?
1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione has a molecular weight of 601.11 g/mol, XLogP of 8.31, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione is sourced from PubChem (CID 167568027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).