6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid

C9H18O2S3 — CID 88939189

IUPAC6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid
SMILESO=C(O)CCCCC(S)C(CS)CS
InChIInChI=1S/C9H18O2S3/c10-9(11)4-2-1-3-8(14)7(5-12)6-13/h7-8,12-14H,1-6H2,(H,10,11)
InChIKeyLPCYLVXEMUJWTN-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.41
Rot. Bonds8

About 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid

6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid (PubChem CID 88939189) has the molecular formula C9H18O2S3 and a molecular weight of 254.44 g/mol. Its IUPAC name is 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid.

Molecular Properties

Compound Name6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid
PubChem CID88939189
Molecular FormulaC9H18O2S3
Molecular Weight254.44 g/mol
Exact Mass254.05
IUPAC Name6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid
SMILESO=C(O)CCCCC(S)C(CS)CS
InChIInChI=1S/C9H18O2S3/c10-9(11)4-2-1-3-8(14)7(5-12)6-13/h7-8,12-14H,1-6H2,(H,10,11)
InChIKeyLPCYLVXEMUJWTN-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.41
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

8-hydroxy-6-sulfanyloctanoic acid
CID 58947895
16-hydroxy-15-sulfanylhexadecanoic acid
CID 123963183
5,10-bis(sulfanyl)decanoic acid
CID 87537400
6-chloro-8-sulfanyloctanoic acid
CID 19381316
6,12-diaminoheptadecanedioic acid
CID 23455605
7,8-dihydroxyhexadecanedioic acid
CID 14556981
6,6-dibromohexanoic acid
CID 87666257
10-sulfanyloctadecanoic acid
CID 57260678
2-methylhenicosanedioic acid
CID 21286141
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid?
The IUPAC name of 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid (CID 88939189) is 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid.
What is the SMILES notation for 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid?
The canonical SMILES for 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid is O=C(O)CCCCC(S)C(CS)CS.
What is the InChIKey of 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid?
The InChIKey is LPCYLVXEMUJWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S3/c10-9(11)4-2-1-3-8(14)7(5-12)6-13/h7-8,12-14H,1-6H2,(H,10,11).
What are the key properties of 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid?
6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid has a molecular weight of 254.44 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(sulfanyl)-7-(sulfanylmethyl)octanoic acid is sourced from PubChem (CID 88939189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).