8-(6-sulfanyloctyldisulfanyl)octane-3-thiol

C16H34S4 — CID 140991415

IUPAC8-(6-sulfanyloctyldisulfanyl)octane-3-thiol
SMILESCCC(S)CCCCCSSCCCCCC(S)CC
InChIInChI=1S/C16H34S4/c1-3-15(17)11-7-5-9-13-19-20-14-10-6-8-12-16(18)4-2/h15-18H,3-14H2,1-2H3
InChIKeyZQDDGBCYTLQEJC-UHFFFAOYSA-N
MW354.72 g/mol
LogP6.91
Rot. Bonds15

About 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol

8-(6-sulfanyloctyldisulfanyl)octane-3-thiol (PubChem CID 140991415) has the molecular formula C16H34S4 and a molecular weight of 354.72 g/mol. Its IUPAC name is 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol.

Molecular Properties

Compound Name8-(6-sulfanyloctyldisulfanyl)octane-3-thiol
PubChem CID140991415
Molecular FormulaC16H34S4
Molecular Weight354.72 g/mol
Exact Mass354.15
IUPAC Name8-(6-sulfanyloctyldisulfanyl)octane-3-thiol
SMILESCCC(S)CCCCCSSCCCCCC(S)CC
InChIInChI=1S/C16H34S4/c1-3-15(17)11-7-5-9-13-19-20-14-10-6-8-12-16(18)4-2/h15-18H,3-14H2,1-2H3
InChIKeyZQDDGBCYTLQEJC-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

hexadecane-7-thiol;1-pentylsulfanyldecane
CID 175476465
9-sulfanylundecan-3-one
CID 91415833
dodecane-6-thiol
CID 18757094
6-sulfanyloctanoate
CID 25203317
1-hexadecylsulfanyldodecane-1-thiol
CID 90761073
ethyl 14-sulfanylhexadecanoate
CID 91072671
decane-1,2-dithiol
CID 11229528
tetratriacontane-1,17-dithiol
CID 57207387
1-aminotetradecane-2-thiol
CID 151563194
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
6-(dimethoxymethyl)tetradecane-3-thiol
CID 150828856
1-butylsulfanylbutane-2-thiol
CID 141089021

Frequently Asked Questions

What is the IUPAC name of 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol?
The IUPAC name of 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol (CID 140991415) is 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol.
What is the SMILES notation for 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol?
The canonical SMILES for 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol is CCC(S)CCCCCSSCCCCCC(S)CC.
What is the InChIKey of 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol?
The InChIKey is ZQDDGBCYTLQEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S4/c1-3-15(17)11-7-5-9-13-19-20-14-10-6-8-12-16(18)4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol?
8-(6-sulfanyloctyldisulfanyl)octane-3-thiol has a molecular weight of 354.72 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-sulfanyloctyldisulfanyl)octane-3-thiol is sourced from PubChem (CID 140991415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).