3,3-bis(sulfanyl)heptanoic acid

C7H14O2S2 — CID 175423942

IUPAC3,3-bis(sulfanyl)heptanoic acid
SMILESCCCCC(S)(S)CC(=O)O
InChIInChI=1S/C7H14O2S2/c1-2-3-4-7(10,11)5-6(8)9/h10-11H,2-5H2,1H3,(H,8,9)
InChIKeyZZQKUIRNRMMSGI-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.21
Rot. Bonds5

About 3,3-bis(sulfanyl)heptanoic acid

3,3-bis(sulfanyl)heptanoic acid (PubChem CID 175423942) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)heptanoic acid.

Molecular Properties

Compound Name3,3-bis(sulfanyl)heptanoic acid
PubChem CID175423942
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name3,3-bis(sulfanyl)heptanoic acid
SMILESCCCCC(S)(S)CC(=O)O
InChIInChI=1S/C7H14O2S2/c1-2-3-4-7(10,11)5-6(8)9/h10-11H,2-5H2,1H3,(H,8,9)
InChIKeyZZQKUIRNRMMSGI-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dibutylbutanedioic acid
CID 22052925
3-amino-3-methylheptanoic acid
CID 53262232
2-butyl-2-methylhexanoic acid
CID 15930803
(3S)-3-(aminomethyl)-3-methylheptanoic acid
CID 102044731
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-dimethyloctanoic acid
CID 20501381
dodecyl 3,3-bis(sulfanyl)pentadecanoate
CID 57162030
3,3-dimethylnonanoic acid
CID 5282685
3-fluoro-3-pentyloctanoic acid
CID 177137952
undecane-6,6-dithiol
CID 154290055
4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
CID 174525502

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)heptanoic acid?
The IUPAC name of 3,3-bis(sulfanyl)heptanoic acid (CID 175423942) is 3,3-bis(sulfanyl)heptanoic acid.
What is the SMILES notation for 3,3-bis(sulfanyl)heptanoic acid?
The canonical SMILES for 3,3-bis(sulfanyl)heptanoic acid is CCCCC(S)(S)CC(=O)O.
What is the InChIKey of 3,3-bis(sulfanyl)heptanoic acid?
The InChIKey is ZZQKUIRNRMMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-2-3-4-7(10,11)5-6(8)9/h10-11H,2-5H2,1H3,(H,8,9).
What are the key properties of 3,3-bis(sulfanyl)heptanoic acid?
3,3-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 3,3-bis(sulfanyl)heptanoic acid is sourced from PubChem (CID 175423942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).