17,17-bis(sulfanyl)tetracontane-16,25-dione

C40H78O2S2 — CID 91542557

IUPAC17,17-bis(sulfanyl)tetracontane-16,25-dione
SMILESCCCCCCCCCCCCCCCC(=O)CCCCCCCC(S)(S)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-38(41)35-31-27-25-29-33-37-40(43,44)39(42)36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-37H2,1-2H3
InChIKeyFJINYVDPCVHTCG-UHFFFAOYSA-N
MW655.20 g/mol
LogP14.37
Rot. Bonds37

About 17,17-bis(sulfanyl)tetracontane-16,25-dione

17,17-bis(sulfanyl)tetracontane-16,25-dione (PubChem CID 91542557) has the molecular formula C40H78O2S2 and a molecular weight of 655.20 g/mol. Its IUPAC name is 17,17-bis(sulfanyl)tetracontane-16,25-dione.

Molecular Properties

Compound Name17,17-bis(sulfanyl)tetracontane-16,25-dione
PubChem CID91542557
Molecular FormulaC40H78O2S2
Molecular Weight655.20 g/mol
Exact Mass654.54
IUPAC Name17,17-bis(sulfanyl)tetracontane-16,25-dione
SMILESCCCCCCCCCCCCCCCC(=O)CCCCCCCC(S)(S)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-38(41)35-31-27-25-29-33-37-40(43,44)39(42)36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-37H2,1-2H3
InChIKeyFJINYVDPCVHTCG-UHFFFAOYSA-N
XLogP14.37
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.20
LogP ≤ 514.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171

Frequently Asked Questions

What is the IUPAC name of 17,17-bis(sulfanyl)tetracontane-16,25-dione?
The IUPAC name of 17,17-bis(sulfanyl)tetracontane-16,25-dione (CID 91542557) is 17,17-bis(sulfanyl)tetracontane-16,25-dione.
What is the SMILES notation for 17,17-bis(sulfanyl)tetracontane-16,25-dione?
The canonical SMILES for 17,17-bis(sulfanyl)tetracontane-16,25-dione is CCCCCCCCCCCCCCCC(=O)CCCCCCCC(S)(S)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17,17-bis(sulfanyl)tetracontane-16,25-dione?
The InChIKey is FJINYVDPCVHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-34-38(41)35-31-27-25-29-33-37-40(43,44)39(42)36-32-28-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-37H2,1-2H3.
What are the key properties of 17,17-bis(sulfanyl)tetracontane-16,25-dione?
17,17-bis(sulfanyl)tetracontane-16,25-dione has a molecular weight of 655.20 g/mol, XLogP of 14.37, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-bis(sulfanyl)tetracontane-16,25-dione is sourced from PubChem (CID 91542557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).