1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane

C31H64S7 — CID 162484456

IUPAC1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane
SMILESCCCCCCCSCCCCCCSCCCCCCSCCCSCCCCCCSCCCSS
InChIInChI=1S/C31H64S7/c1-2-3-4-5-12-21-33-22-13-6-7-14-23-34-24-15-8-9-16-25-35-28-19-29-36-26-17-10-11-18-27-37-30-20-31-38-32/h32H,2-31H2,1H3
InChIKeyVOYNUARYLWDHQM-UHFFFAOYSA-N
MW661.32 g/mol
LogP12.66
Rot. Bonds35

About 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane

1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane (PubChem CID 162484456) has the molecular formula C31H64S7 and a molecular weight of 661.32 g/mol. Its IUPAC name is 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane.

Molecular Properties

Compound Name1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane
PubChem CID162484456
Molecular FormulaC31H64S7
Molecular Weight661.32 g/mol
Exact Mass660.31
IUPAC Name1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane
SMILESCCCCCCCSCCCCCCSCCCCCCSCCCSCCCCCCSCCCSS
InChIInChI=1S/C31H64S7/c1-2-3-4-5-12-21-33-22-13-6-7-14-23-34-24-15-8-9-16-25-35-28-19-29-36-26-17-10-11-18-27-37-30-20-31-38-32/h32H,2-31H2,1H3
InChIKeyVOYNUARYLWDHQM-UHFFFAOYSA-N
XLogP12.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.32
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(disulfanyl)octane
CID 18332277
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-hexylsulfanyloctane
CID 15742910
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane?
The IUPAC name of 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane (CID 162484456) is 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane.
What is the SMILES notation for 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane?
The canonical SMILES for 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane is CCCCCCCSCCCCCCSCCCCCCSCCCSCCCCCCSCCCSS.
What is the InChIKey of 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane?
The InChIKey is VOYNUARYLWDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64S7/c1-2-3-4-5-12-21-33-22-13-6-7-14-23-34-24-15-8-9-16-25-35-28-19-29-36-26-17-10-11-18-27-37-30-20-31-38-32/h32H,2-31H2,1H3.
What are the key properties of 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane?
1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane has a molecular weight of 661.32 g/mol, XLogP of 12.66, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[3-[6-[3-(disulfanyl)propylsulfanyl]hexylsulfanyl]propylsulfanyl]hexylsulfanyl]hexylsulfanyl]heptane is sourced from PubChem (CID 162484456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).