1-hexadecylsulfanyldodecane-1-thiol

C28H58S2 — CID 90761073

IUPAC1-hexadecylsulfanyldodecane-1-thiol
SMILESCCCCCCCCCCCCCCCCSC(S)CCCCCCCCCCC
InChIInChI=1S/C28H58S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyWERTWZKFCUZALF-UHFFFAOYSA-N
MW458.91 g/mol
LogP11.38
Rot. Bonds26

About 1-hexadecylsulfanyldodecane-1-thiol

1-hexadecylsulfanyldodecane-1-thiol (PubChem CID 90761073) has the molecular formula C28H58S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 1-hexadecylsulfanyldodecane-1-thiol.

Molecular Properties

Compound Name1-hexadecylsulfanyldodecane-1-thiol
PubChem CID90761073
Molecular FormulaC28H58S2
Molecular Weight458.91 g/mol
Exact Mass458.40
IUPAC Name1-hexadecylsulfanyldodecane-1-thiol
SMILESCCCCCCCCCCCCCCCCSC(S)CCCCCCCCCCC
InChIInChI=1S/C28H58S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyWERTWZKFCUZALF-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 511.38
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexadecane-7-thiol;1-pentylsulfanyldecane
CID 175476465
dodecane-6-thiol
CID 18757094
docosane-10,11-dithiol
CID 123269259
1-(disulfanyl)octane
CID 18332277
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
1-(1-dodecylsulfanylbutylsulfanyl)dodecane
CID 21446623
6-butylsulfanyldodecane
CID 137401964
2-dodecylsulfanyltetradecan-1-ol
CID 23171959
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
1-iodononatriacontane-1-thiol
CID 87857448
1-sulfanyloctan-1-ol
CID 21400591

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylsulfanyldodecane-1-thiol?
The IUPAC name of 1-hexadecylsulfanyldodecane-1-thiol (CID 90761073) is 1-hexadecylsulfanyldodecane-1-thiol.
What is the SMILES notation for 1-hexadecylsulfanyldodecane-1-thiol?
The canonical SMILES for 1-hexadecylsulfanyldodecane-1-thiol is CCCCCCCCCCCCCCCCSC(S)CCCCCCCCCCC.
What is the InChIKey of 1-hexadecylsulfanyldodecane-1-thiol?
The InChIKey is WERTWZKFCUZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58S2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3.
What are the key properties of 1-hexadecylsulfanyldodecane-1-thiol?
1-hexadecylsulfanyldodecane-1-thiol has a molecular weight of 458.91 g/mol, XLogP of 11.38, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylsulfanyldodecane-1-thiol is sourced from PubChem (CID 90761073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).