(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid

C12H22O4S — CID 102333243

IUPAC(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCC(=O)O
InChIInChI=1S/C12H22O4S/c1-12(2,3)17-11(16)8-9(13)6-4-5-7-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyZBXJRWAIKCSKPE-VIFPVBQESA-N
MW262.37 g/mol
LogP2.44
Rot. Bonds7

About (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid

(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid (PubChem CID 102333243) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid.

Molecular Properties

Compound Name(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
PubChem CID102333243
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCC(=O)O
InChIInChI=1S/C12H22O4S/c1-12(2,3)17-11(16)8-9(13)6-4-5-7-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyZBXJRWAIKCSKPE-VIFPVBQESA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxyoctanedioic acid
CID 22328017
3-hydroxyheptadecanedioic acid
CID 23052244
3-hydroxydodecanedioic acid
CID 16663321
14-fluoro-13-hydroxytetradecanoic acid
CID 101029960
18,19-dihydroxynonadecanoic acid
CID 87167042
(3S)-3-hydroxyheptanedioic acid
CID 87737490
5-hydroxytridecanedioic acid
CID 139805426
16,19-dihydroxydocosanoic acid
CID 169277473
18,21-dihydroxytriacontanoic acid
CID 169277047
27-hydroxynonacosanoic acid
CID 169277027
15-hydroxyheptadecanoic acid
CID 14454507
20-hydroxyhenicosanoic acid
CID 19591814

Frequently Asked Questions

What is the IUPAC name of (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid?
The IUPAC name of (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid (CID 102333243) is (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid.
What is the SMILES notation for (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid?
The canonical SMILES for (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid is CC(C)(C)SC(=O)C[C@@H](O)CCCCC(=O)O.
What is the InChIKey of (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid?
The InChIKey is ZBXJRWAIKCSKPE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O4S/c1-12(2,3)17-11(16)8-9(13)6-4-5-7-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid?
(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid has a molecular weight of 262.37 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid is sourced from PubChem (CID 102333243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).