8-(1,4-dithian-2-yl)octanoic acid

C12H22O2S2 — CID 90809233

IUPAC8-(1,4-dithian-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCC1CSCCS1
InChIInChI=1S/C12H22O2S2/c13-12(14)7-5-3-1-2-4-6-11-10-15-8-9-16-11/h11H,1-10H2,(H,13,14)
InChIKeyOUTLUEDAYRMHRL-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.65
Rot. Bonds8

About 8-(1,4-dithian-2-yl)octanoic acid

8-(1,4-dithian-2-yl)octanoic acid (PubChem CID 90809233) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 8-(1,4-dithian-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(1,4-dithian-2-yl)octanoic acid
PubChem CID90809233
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name8-(1,4-dithian-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCC1CSCCS1
InChIInChI=1S/C12H22O2S2/c13-12(14)7-5-3-1-2-4-6-11-10-15-8-9-16-11/h11H,1-10H2,(H,13,14)
InChIKeyOUTLUEDAYRMHRL-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
5-(1,3,5-trithian-2-yl)pentanoic acid
CID 131698885
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dithian-2-yl)octanoic acid?
The IUPAC name of 8-(1,4-dithian-2-yl)octanoic acid (CID 90809233) is 8-(1,4-dithian-2-yl)octanoic acid.
What is the SMILES notation for 8-(1,4-dithian-2-yl)octanoic acid?
The canonical SMILES for 8-(1,4-dithian-2-yl)octanoic acid is O=C(O)CCCCCCCC1CSCCS1.
What is the InChIKey of 8-(1,4-dithian-2-yl)octanoic acid?
The InChIKey is OUTLUEDAYRMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c13-12(14)7-5-3-1-2-4-6-11-10-15-8-9-16-11/h11H,1-10H2,(H,13,14).
What are the key properties of 8-(1,4-dithian-2-yl)octanoic acid?
8-(1,4-dithian-2-yl)octanoic acid has a molecular weight of 262.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dithian-2-yl)octanoic acid is sourced from PubChem (CID 90809233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).