4,7-bis(sulfanyl)heptanoic acid

C7H14O2S2 — CID 87537007

IUPAC4,7-bis(sulfanyl)heptanoic acid
SMILESO=C(O)CCC(S)CCCS
InChIInChI=1S/C7H14O2S2/c8-7(9)4-3-6(11)2-1-5-10/h6,10-11H,1-5H2,(H,8,9)
InChIKeyYRYVOHBXVPDJAI-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.86
Rot. Bonds6

About 4,7-bis(sulfanyl)heptanoic acid

4,7-bis(sulfanyl)heptanoic acid (PubChem CID 87537007) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4,7-bis(sulfanyl)heptanoic acid.

Molecular Properties

Compound Name4,7-bis(sulfanyl)heptanoic acid
PubChem CID87537007
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name4,7-bis(sulfanyl)heptanoic acid
SMILESO=C(O)CCC(S)CCCS
InChIInChI=1S/C7H14O2S2/c8-7(9)4-3-6(11)2-1-5-10/h6,10-11H,1-5H2,(H,8,9)
InChIKeyYRYVOHBXVPDJAI-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,10-bis(sulfanyl)decanoic acid
CID 87537400
8-methyl-4-sulfanylnonanoic acid
CID 19920809
undecane-1,4,8,11-tetrathiol
CID 57041789
4-sulfanyldecanoic acid
CID 57100118
2,5-bis(sulfanyl)octanedioic acid
CID 88662493
8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
gold;4-sulfanylbutanoic acid
CID 146171695
10-sulfanyloctadecanoic acid
CID 57260678
6-sulfanyl-9-sulfanylidenedodecanoic acid
CID 57083574
2,5-bis(sulfanyl)pentan-1-ol
CID 90911589
33-sulfanyltritriacontanoic acid
CID 87682826
16-hydroxy-15-sulfanylhexadecanoic acid
CID 123963183

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(sulfanyl)heptanoic acid?
The IUPAC name of 4,7-bis(sulfanyl)heptanoic acid (CID 87537007) is 4,7-bis(sulfanyl)heptanoic acid.
What is the SMILES notation for 4,7-bis(sulfanyl)heptanoic acid?
The canonical SMILES for 4,7-bis(sulfanyl)heptanoic acid is O=C(O)CCC(S)CCCS.
What is the InChIKey of 4,7-bis(sulfanyl)heptanoic acid?
The InChIKey is YRYVOHBXVPDJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c8-7(9)4-3-6(11)2-1-5-10/h6,10-11H,1-5H2,(H,8,9).
What are the key properties of 4,7-bis(sulfanyl)heptanoic acid?
4,7-bis(sulfanyl)heptanoic acid has a molecular weight of 194.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(sulfanyl)heptanoic acid is sourced from PubChem (CID 87537007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).