5,5-bis(sulfanyl)oct-7-enoic acid

C8H14O2S2 — CID 174828773

IUPAC5,5-bis(sulfanyl)oct-7-enoic acid
SMILESC=CCC(S)(S)CCCC(=O)O
InChIInChI=1S/C8H14O2S2/c1-2-5-8(11,12)6-3-4-7(9)10/h2,11-12H,1,3-6H2,(H,9,10)
InChIKeyDFVANNUZJVPUBQ-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.37
Rot. Bonds6

About 5,5-bis(sulfanyl)oct-7-enoic acid

5,5-bis(sulfanyl)oct-7-enoic acid (PubChem CID 174828773) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 5,5-bis(sulfanyl)oct-7-enoic acid.

Molecular Properties

Compound Name5,5-bis(sulfanyl)oct-7-enoic acid
PubChem CID174828773
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name5,5-bis(sulfanyl)oct-7-enoic acid
SMILESC=CCC(S)(S)CCCC(=O)O
InChIInChI=1S/C8H14O2S2/c1-2-5-8(11,12)6-3-4-7(9)10/h2,11-12H,1,3-6H2,(H,9,10)
InChIKeyDFVANNUZJVPUBQ-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyloct-7-enoic acid
CID 155168828
buta-1,3-diene;decanedioic acid
CID 87614862
butanedioic acid;prop-2-ene-1-thiol
CID 173017966
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
octadec-17-enoic acid
CID 5312444
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
5-methyl-5-(1H-pyrrol-2-yl)oct-7-enoic acid
CID 91393083
decanedioic acid;prop-2-enoic acid
CID 87433899
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
ethene;hexanedioic acid
CID 173462672
6,6-dimethylnon-8-en-2-one
CID 146166947

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(sulfanyl)oct-7-enoic acid?
The IUPAC name of 5,5-bis(sulfanyl)oct-7-enoic acid (CID 174828773) is 5,5-bis(sulfanyl)oct-7-enoic acid.
What is the SMILES notation for 5,5-bis(sulfanyl)oct-7-enoic acid?
The canonical SMILES for 5,5-bis(sulfanyl)oct-7-enoic acid is C=CCC(S)(S)CCCC(=O)O.
What is the InChIKey of 5,5-bis(sulfanyl)oct-7-enoic acid?
The InChIKey is DFVANNUZJVPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-2-5-8(11,12)6-3-4-7(9)10/h2,11-12H,1,3-6H2,(H,9,10).
What are the key properties of 5,5-bis(sulfanyl)oct-7-enoic acid?
5,5-bis(sulfanyl)oct-7-enoic acid has a molecular weight of 206.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(sulfanyl)oct-7-enoic acid is sourced from PubChem (CID 174828773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).