2-sulfanyloctanoic acid;6-sulfanyloctanoic acid

C16H32O4S2 — CID 141196496

IUPAC2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
SMILESCCC(S)CCCCC(=O)O.CCCCCCC(S)C(=O)O
InChIInChI=1S/2C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10;1-2-3-4-5-6-7(11)8(9)10/h2*7,11H,2-6H2,1H3,(H,9,10)
InChIKeyDPRNRGMTCRTZME-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.68
Rot. Bonds12

About 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid

2-sulfanyloctanoic acid;6-sulfanyloctanoic acid (PubChem CID 141196496) has the molecular formula C16H32O4S2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid.

Molecular Properties

Compound Name2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
PubChem CID141196496
Molecular FormulaC16H32O4S2
Molecular Weight352.56 g/mol
Exact Mass352.17
IUPAC Name2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
SMILESCCC(S)CCCCC(=O)O.CCCCCCC(S)C(=O)O
InChIInChI=1S/2C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10;1-2-3-4-5-6-7(11)8(9)10/h2*7,11H,2-6H2,1H3,(H,9,10)
InChIKeyDPRNRGMTCRTZME-UHFFFAOYSA-N
XLogP4.68
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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CID 18417186
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CID 160978167
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
22-sulfanyltricos-7-ynedioic acid
CID 56628121
2-decyldecanedioic acid
CID 154173290
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
9-ethyloctadecanoic acid
CID 11045212
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid?
The IUPAC name of 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid (CID 141196496) is 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid.
What is the SMILES notation for 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid?
The canonical SMILES for 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid is CCC(S)CCCCC(=O)O.CCCCCCC(S)C(=O)O.
What is the InChIKey of 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid?
The InChIKey is DPRNRGMTCRTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O2S/c1-2-7(11)5-3-4-6-8(9)10;1-2-3-4-5-6-7(11)8(9)10/h2*7,11H,2-6H2,1H3,(H,9,10).
What are the key properties of 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid?
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid has a molecular weight of 352.56 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyloctanoic acid;6-sulfanyloctanoic acid is sourced from PubChem (CID 141196496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).