2-ethyloctane-1,8-dithiol

C10H22S2 — CID 122629942

IUPAC2-ethyloctane-1,8-dithiol
SMILESCCC(CS)CCCCCCS
InChIInChI=1S/C10H22S2/c1-2-10(9-12)7-5-3-4-6-8-11/h10-12H,2-9H2,1H3
InChIKeyWEBTZCTWUBVWIJ-UHFFFAOYSA-N
MW206.42 g/mol
LogP3.82
Rot. Bonds8

About 2-ethyloctane-1,8-dithiol

2-ethyloctane-1,8-dithiol (PubChem CID 122629942) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 2-ethyloctane-1,8-dithiol.

Molecular Properties

Compound Name2-ethyloctane-1,8-dithiol
PubChem CID122629942
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name2-ethyloctane-1,8-dithiol
SMILESCCC(CS)CCCCCCS
InChIInChI=1S/C10H22S2/c1-2-10(9-12)7-5-3-4-6-8-11/h10-12H,2-9H2,1H3
InChIKeyWEBTZCTWUBVWIJ-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethylheptane-1-thiol
CID 141457634
7-ethylpentadecane-1-thiol
CID 57129147
6-ethyltetradecane-1-thiol
CID 57128537
4-ethyldecane-1-thiol
CID 87200065
2-ethylhexane-1-thiol;molybdenum
CID 88652691
5-pentyldodecane-1-thiol
CID 57231870
5-butyltetradecane-1-thiol
CID 57296634
2-pentyloctane-1-thiol
CID 170312154
5-propyloctane-1-thiol
CID 141457624
2-octyl-6-propylnonane-1,9-dithiol
CID 175780572
3,7-diethylnonane
CID 22089120
9-sulfanylnonan-3-ol
CID 91250076

Frequently Asked Questions

What is the IUPAC name of 2-ethyloctane-1,8-dithiol?
The IUPAC name of 2-ethyloctane-1,8-dithiol (CID 122629942) is 2-ethyloctane-1,8-dithiol.
What is the SMILES notation for 2-ethyloctane-1,8-dithiol?
The canonical SMILES for 2-ethyloctane-1,8-dithiol is CCC(CS)CCCCCCS.
What is the InChIKey of 2-ethyloctane-1,8-dithiol?
The InChIKey is WEBTZCTWUBVWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-2-10(9-12)7-5-3-4-6-8-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-ethyloctane-1,8-dithiol?
2-ethyloctane-1,8-dithiol has a molecular weight of 206.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyloctane-1,8-dithiol is sourced from PubChem (CID 122629942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).