2-octyldecanedithioic acid

C18H36S2 — CID 175890881

IUPAC2-octyldecanedithioic acid
SMILESCCCCCCCCC(CCCCCCCC)C(=S)S
InChIInChI=1S/C18H36S2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyYCNDSNZMFLGWAS-UHFFFAOYSA-N
MW316.62 g/mol
LogP7.36
Rot. Bonds15

About 2-octyldecanedithioic acid

2-octyldecanedithioic acid (PubChem CID 175890881) has the molecular formula C18H36S2 and a molecular weight of 316.62 g/mol. Its IUPAC name is 2-octyldecanedithioic acid.

Molecular Properties

Compound Name2-octyldecanedithioic acid
PubChem CID175890881
Molecular FormulaC18H36S2
Molecular Weight316.62 g/mol
Exact Mass316.23
IUPAC Name2-octyldecanedithioic acid
SMILESCCCCCCCCC(CCCCCCCC)C(=S)S
InChIInChI=1S/C18H36S2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyYCNDSNZMFLGWAS-UHFFFAOYSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyldecanethioic S-acid
CID 20634435
dodecane-6-thiol
CID 18757094
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
3-sulfanylcarbonylundecanoic acid
CID 88730935
2-hexylnonanoic acid
CID 18521424
3-pentylnonan-2-one
CID 21290467
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-octyldecanedithioic acid?
The IUPAC name of 2-octyldecanedithioic acid (CID 175890881) is 2-octyldecanedithioic acid.
What is the SMILES notation for 2-octyldecanedithioic acid?
The canonical SMILES for 2-octyldecanedithioic acid is CCCCCCCCC(CCCCCCCC)C(=S)S.
What is the InChIKey of 2-octyldecanedithioic acid?
The InChIKey is YCNDSNZMFLGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36S2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 2-octyldecanedithioic acid?
2-octyldecanedithioic acid has a molecular weight of 316.62 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecanedithioic acid is sourced from PubChem (CID 175890881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).