6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid

C16H30O4S — CID 22743163

IUPAC6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid
SMILESCC(C)(CCCSCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H30O4S/c1-15(2,11-13(17)18)7-5-9-21-10-6-8-16(3,4)12-14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMGIWVIZJXFNCMM-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.28
Rot. Bonds12

About 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid

6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid (PubChem CID 22743163) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid
PubChem CID22743163
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid
SMILESCC(C)(CCCSCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H30O4S/c1-15(2,11-13(17)18)7-5-9-21-10-6-8-16(3,4)12-14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMGIWVIZJXFNCMM-UHFFFAOYSA-N
XLogP4.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Butyl-3-fluorothiane-4-carboxylic acid
CID 84787536
3-Butyl-4-fluorothiane-3-carboxylic acid
CID 84787539
2-(3-Fluorothian-3-yl)-2-methylpropanoic acid
CID 105459106
2-[3-(1-Fluoroethyl)thian-3-yl]acetic acid
CID 115024732
2-Ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexanoic acid
CID 116616871
5-(4-Carboxy-4-methylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 9835657
5-[2-(4-Carboxy-4-methylpentyl)sulfanylethylsulfanyl]-2,2-dimethylpentanoic acid
CID 9863251
6-(5-Carboxy-5-methylhexyl)sulfanyl-2,2-dimethylhexanoic acid
CID 9880041
6-(5-Carboxy-5-methylhexyl)sulfinyl-2,2-dimethylhexanoic acid
CID 9945616
3-Acetylsulfanyl-5-methylhexanoic acid
CID 10013165
Methyl 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfanyl-2,2-dimethylhexanoate
CID 10154687
1-(Acetylsulfanylmethyl)cyclopentane-1-carboxylic acid
CID 10397946

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid?
The IUPAC name of 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid (CID 22743163) is 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid.
What is the SMILES notation for 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid?
The canonical SMILES for 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid is CC(C)(CCCSCCCC(C)(C)CC(=O)O)CC(=O)O.
What is the InChIKey of 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid?
The InChIKey is MGIWVIZJXFNCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-15(2,11-13(17)18)7-5-9-21-10-6-8-16(3,4)12-14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid?
6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid has a molecular weight of 318.48 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid is sourced from PubChem (CID 22743163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).