6,6-bis(sulfanyl)heptanoic acid

C7H14O2S2 — CID 91355522

IUPAC6,6-bis(sulfanyl)heptanoic acid
SMILESCC(S)(S)CCCCC(=O)O
InChIInChI=1S/C7H14O2S2/c1-7(10,11)5-3-2-4-6(8)9/h10-11H,2-5H2,1H3,(H,8,9)
InChIKeyMWJPQNWLRYVVMH-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.21
Rot. Bonds5

About 6,6-bis(sulfanyl)heptanoic acid

6,6-bis(sulfanyl)heptanoic acid (PubChem CID 91355522) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 6,6-bis(sulfanyl)heptanoic acid.

Molecular Properties

Compound Name6,6-bis(sulfanyl)heptanoic acid
PubChem CID91355522
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name6,6-bis(sulfanyl)heptanoic acid
SMILESCC(S)(S)CCCCC(=O)O
InChIInChI=1S/C7H14O2S2/c1-7(10,11)5-3-2-4-6(8)9/h10-11H,2-5H2,1H3,(H,8,9)
InChIKeyMWJPQNWLRYVVMH-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.21
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
14-hydroxy-14-methylpentadecanoic acid
CID 548142
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
CID 10109732
6,6,6-triaminohexanoic acid
CID 131720979

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(sulfanyl)heptanoic acid?
The IUPAC name of 6,6-bis(sulfanyl)heptanoic acid (CID 91355522) is 6,6-bis(sulfanyl)heptanoic acid.
What is the SMILES notation for 6,6-bis(sulfanyl)heptanoic acid?
The canonical SMILES for 6,6-bis(sulfanyl)heptanoic acid is CC(S)(S)CCCCC(=O)O.
What is the InChIKey of 6,6-bis(sulfanyl)heptanoic acid?
The InChIKey is MWJPQNWLRYVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-7(10,11)5-3-2-4-6(8)9/h10-11H,2-5H2,1H3,(H,8,9).
What are the key properties of 6,6-bis(sulfanyl)heptanoic acid?
6,6-bis(sulfanyl)heptanoic acid has a molecular weight of 194.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(sulfanyl)heptanoic acid is sourced from PubChem (CID 91355522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).