4-[1-(octan-4-yldisulfanyl)ethyl]octane

C18H38S2 — CID 166813958

IUPAC4-[1-(octan-4-yldisulfanyl)ethyl]octane
SMILESCCCCC(CCC)SSC(C)C(CCC)CCCC
InChIInChI=1S/C18H38S2/c1-6-10-14-17(12-8-3)16(5)19-20-18(13-9-4)15-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyRGNMVXMYWREXBC-UHFFFAOYSA-N
MW318.64 g/mol
LogP7.72
Rot. Bonds14

About 4-[1-(octan-4-yldisulfanyl)ethyl]octane

4-[1-(octan-4-yldisulfanyl)ethyl]octane (PubChem CID 166813958) has the molecular formula C18H38S2 and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-[1-(octan-4-yldisulfanyl)ethyl]octane.

Molecular Properties

Compound Name4-[1-(octan-4-yldisulfanyl)ethyl]octane
PubChem CID166813958
Molecular FormulaC18H38S2
Molecular Weight318.64 g/mol
Exact Mass318.24
IUPAC Name4-[1-(octan-4-yldisulfanyl)ethyl]octane
SMILESCCCCC(CCC)SSC(C)C(CCC)CCCC
InChIInChI=1S/C18H38S2/c1-6-10-14-17(12-8-3)16(5)19-20-18(13-9-4)15-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeyRGNMVXMYWREXBC-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.64
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-propylbutane-1,4-diol
CID 87266771
4,5-diethylnonane
CID 21188862
4-propan-2-yl-5-propylnonane
CID 54297700
6,7-dipropyldodecane
CID 529940
4,5-dipropylnonane;5-propylnonane
CID 157465342
2,2,3-trimethyl-4-propyloctane
CID 57492614
N-methyl-3-propylheptan-2-amine
CID 123465909
7,8-dipropyltetradecane
CID 530307
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
6,7-dimethyl-5-propyldodecane
CID 123459990
4-propan-2-yldecane
CID 15038736

Frequently Asked Questions

What is the IUPAC name of 4-[1-(octan-4-yldisulfanyl)ethyl]octane?
The IUPAC name of 4-[1-(octan-4-yldisulfanyl)ethyl]octane (CID 166813958) is 4-[1-(octan-4-yldisulfanyl)ethyl]octane.
What is the SMILES notation for 4-[1-(octan-4-yldisulfanyl)ethyl]octane?
The canonical SMILES for 4-[1-(octan-4-yldisulfanyl)ethyl]octane is CCCCC(CCC)SSC(C)C(CCC)CCCC.
What is the InChIKey of 4-[1-(octan-4-yldisulfanyl)ethyl]octane?
The InChIKey is RGNMVXMYWREXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S2/c1-6-10-14-17(12-8-3)16(5)19-20-18(13-9-4)15-11-7-2/h16-18H,6-15H2,1-5H3.
What are the key properties of 4-[1-(octan-4-yldisulfanyl)ethyl]octane?
4-[1-(octan-4-yldisulfanyl)ethyl]octane has a molecular weight of 318.64 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(octan-4-yldisulfanyl)ethyl]octane is sourced from PubChem (CID 166813958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).