1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane

C40H82S9 — CID 162484425

IUPAC1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane
SMILESCCCCCCCCCCSSSCCCCCCCCCSSCCSCCSSCCCCCCCCCCCCCSCCCC
InChIInChI=1S/C40H82S9/c1-3-5-7-8-9-17-24-29-35-47-49-48-36-30-25-20-15-19-23-28-34-44-46-40-38-42-37-39-45-43-33-27-22-18-14-12-10-11-13-16-21-26-32-41-31-6-4-2/h3-40H2,1-2H3
InChIKeyYHFCZFYIABIEPD-UHFFFAOYSA-N
MW851.70 g/mol
LogP18.21
Rot. Bonds46

About 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane

1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane (PubChem CID 162484425) has the molecular formula C40H82S9 and a molecular weight of 851.70 g/mol. Its IUPAC name is 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane.

Molecular Properties

Compound Name1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane
PubChem CID162484425
Molecular FormulaC40H82S9
Molecular Weight851.70 g/mol
Exact Mass850.39
IUPAC Name1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane
SMILESCCCCCCCCCCSSSCCCCCCCCCSSCCSCCSSCCCCCCCCCCCCCSCCCC
InChIInChI=1S/C40H82S9/c1-3-5-7-8-9-17-24-29-35-47-49-48-36-30-25-20-15-19-23-28-34-44-46-40-38-42-37-39-45-43-33-27-22-18-14-12-10-11-13-16-21-26-32-41-31-6-4-2/h3-40H2,1-2H3
InChIKeyYHFCZFYIABIEPD-UHFFFAOYSA-N
XLogP18.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.70
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(butyltrisulfanyl)octane
CID 141156696
1-(hexyltrisulfanyl)octadecane
CID 140815608
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane?
The IUPAC name of 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane (CID 162484425) is 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane.
What is the SMILES notation for 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane?
The canonical SMILES for 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane is CCCCCCCCCCSSSCCCCCCCCCSSCCSCCSSCCCCCCCCCCCCCSCCCC.
What is the InChIKey of 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane?
The InChIKey is YHFCZFYIABIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82S9/c1-3-5-7-8-9-17-24-29-35-47-49-48-36-30-25-20-15-19-23-28-34-44-46-40-38-42-37-39-45-43-33-27-22-18-14-12-10-11-13-16-21-26-32-41-31-6-4-2/h3-40H2,1-2H3.
What are the key properties of 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane?
1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane has a molecular weight of 851.70 g/mol, XLogP of 18.21, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-13-[2-[2-[9-(decyltrisulfanyl)nonyldisulfanyl]ethylsulfanyl]ethyldisulfanyl]tridecane is sourced from PubChem (CID 162484425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).