2,2-bis(sulfanyl)octanethioic S-acid

C8H16OS3 — CID 175527063

IUPAC2,2-bis(sulfanyl)octanethioic S-acid
SMILESCCCCCCC(S)(S)C(=O)S
InChIInChI=1S/C8H16OS3/c1-2-3-4-5-6-8(11,12)7(9)10/h11-12H,2-6H2,1H3,(H,9,10)
InChIKeyPGDDYWIXZJQHGO-UHFFFAOYSA-N
MW224.42 g/mol
LogP2.97
Rot. Bonds6

About 2,2-bis(sulfanyl)octanethioic S-acid

2,2-bis(sulfanyl)octanethioic S-acid (PubChem CID 175527063) has the molecular formula C8H16OS3 and a molecular weight of 224.42 g/mol. Its IUPAC name is 2,2-bis(sulfanyl)octanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(sulfanyl)octanethioic S-acid
PubChem CID175527063
Molecular FormulaC8H16OS3
Molecular Weight224.42 g/mol
Exact Mass224.04
IUPAC Name2,2-bis(sulfanyl)octanethioic S-acid
SMILESCCCCCCC(S)(S)C(=O)S
InChIInChI=1S/C8H16OS3/c1-2-3-4-5-6-8(11,12)7(9)10/h11-12H,2-6H2,1H3,(H,9,10)
InChIKeyPGDDYWIXZJQHGO-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-bis(sulfanyl)octanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dioctylundecanethioic S-acid
CID 87743498
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
17,17-bis(sulfanyl)tetracontane-16,25-dione
CID 91542557
3,3-didodecylpentadecanethioic S-acid
CID 140992794
2-decyl-2-hydroxybutanebis(thioic S-acid)
CID 23365048
calcium 2,2-didodecylpropanedioate
CID 153423845
2-dodecoxy-2-dodecyltetradecanethioic S-acid
CID 88774756
2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-ethyl-2-sulfanyloctanoic acid
CID 18926729
tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanyl)octanethioic S-acid?
The IUPAC name of 2,2-bis(sulfanyl)octanethioic S-acid (CID 175527063) is 2,2-bis(sulfanyl)octanethioic S-acid.
What is the SMILES notation for 2,2-bis(sulfanyl)octanethioic S-acid?
The canonical SMILES for 2,2-bis(sulfanyl)octanethioic S-acid is CCCCCCC(S)(S)C(=O)S.
What is the InChIKey of 2,2-bis(sulfanyl)octanethioic S-acid?
The InChIKey is PGDDYWIXZJQHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS3/c1-2-3-4-5-6-8(11,12)7(9)10/h11-12H,2-6H2,1H3,(H,9,10).
What are the key properties of 2,2-bis(sulfanyl)octanethioic S-acid?
2,2-bis(sulfanyl)octanethioic S-acid has a molecular weight of 224.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanyl)octanethioic S-acid is sourced from PubChem (CID 175527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).