6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid

C11H22O4S — CID 106714509

IUPAC6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSCC(O)CO)C(=O)O
InChIInChI=1S/C11H22O4S/c1-11(2,10(14)15)5-3-4-6-16-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3,(H,14,15)
InChIKeyDWIPQOUTBLOKOF-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.35
Rot. Bonds9

About 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid

6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid (PubChem CID 106714509) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
PubChem CID106714509
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSCC(O)CO)C(=O)O
InChIInChI=1S/C11H22O4S/c1-11(2,10(14)15)5-3-4-6-16-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3,(H,14,15)
InChIKeyDWIPQOUTBLOKOF-UHFFFAOYSA-N
XLogP1.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
ethyl 2-(cyclopropylamino)-6-(2,3-dihydroxypropylsulfanyl)-2-methylhexanoate
CID 79671932
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
5-(2,3-dihydroxypropylsulfanyl)pentanehydrazide
CID 79670922
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
2,2-dimethyldocosanoic acid
CID 23471202
7-acetyl-2,2,12,12-tetramethyltridecanedioic acid
CID 59125155
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
8-chloro-2,2-dimethyloctanoic acid
CID 88681870

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid (CID 106714509) is 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid is CC(C)(CCCCSCC(O)CO)C(=O)O.
What is the InChIKey of 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid?
The InChIKey is DWIPQOUTBLOKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-11(2,10(14)15)5-3-4-6-16-8-9(13)7-12/h9,12-13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid?
6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid has a molecular weight of 250.36 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).