1-(1-dodecylsulfanylbutylsulfanyl)dodecane

C28H58S2 — CID 21446623

IUPAC1-(1-dodecylsulfanylbutylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(CCC)SCCCCCCCCCCCC
InChIInChI=1S/C28H58S2/c1-4-7-9-11-13-15-17-19-21-23-26-29-28(25-6-3)30-27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3
InChIKeyPKGXJYOCRLGZQU-UHFFFAOYSA-N
MW458.91 g/mol
LogP11.42
Rot. Bonds26

About 1-(1-dodecylsulfanylbutylsulfanyl)dodecane

1-(1-dodecylsulfanylbutylsulfanyl)dodecane (PubChem CID 21446623) has the molecular formula C28H58S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 1-(1-dodecylsulfanylbutylsulfanyl)dodecane.

Molecular Properties

Compound Name1-(1-dodecylsulfanylbutylsulfanyl)dodecane
PubChem CID21446623
Molecular FormulaC28H58S2
Molecular Weight458.91 g/mol
Exact Mass458.40
IUPAC Name1-(1-dodecylsulfanylbutylsulfanyl)dodecane
SMILESCCCCCCCCCCCCSC(CCC)SCCCCCCCCCCCC
InChIInChI=1S/C28H58S2/c1-4-7-9-11-13-15-17-19-21-23-26-29-28(25-6-3)30-27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3
InChIKeyPKGXJYOCRLGZQU-UHFFFAOYSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(nonylsulfanyl)butyl dihydrogen phosphite
CID 54212091
2-dodecylsulfanylpentanamide
CID 89267031
1-(difluoromethylsulfanyl)hexane
CID 162535464
1-hexadecylsulfanyldodecane-1-thiol
CID 90761073
2-(1-ethylsulfanylbutylsulfanyl)ethanol
CID 87790352
6-butylsulfanyldodecane
CID 137401964
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyltetradecane
CID 87077491
1-nonylsulfanyldodecane
CID 87077738

Frequently Asked Questions

What is the IUPAC name of 1-(1-dodecylsulfanylbutylsulfanyl)dodecane?
The IUPAC name of 1-(1-dodecylsulfanylbutylsulfanyl)dodecane (CID 21446623) is 1-(1-dodecylsulfanylbutylsulfanyl)dodecane.
What is the SMILES notation for 1-(1-dodecylsulfanylbutylsulfanyl)dodecane?
The canonical SMILES for 1-(1-dodecylsulfanylbutylsulfanyl)dodecane is CCCCCCCCCCCCSC(CCC)SCCCCCCCCCCCC.
What is the InChIKey of 1-(1-dodecylsulfanylbutylsulfanyl)dodecane?
The InChIKey is PKGXJYOCRLGZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58S2/c1-4-7-9-11-13-15-17-19-21-23-26-29-28(25-6-3)30-27-24-22-20-18-16-14-12-10-8-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 1-(1-dodecylsulfanylbutylsulfanyl)dodecane?
1-(1-dodecylsulfanylbutylsulfanyl)dodecane has a molecular weight of 458.91 g/mol, XLogP of 11.42, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-dodecylsulfanylbutylsulfanyl)dodecane is sourced from PubChem (CID 21446623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).