5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid

C26H48O3S2 — CID 20633523

IUPAC5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)S2)S1
InChIInChI=1S/C26H48O3S2/c1-25(2,19-27)17-7-13-20-9-5-11-22(30-20)15-16-23-12-6-10-21(31-23)14-8-18-26(3,4)24(28)29/h20-23,27H,5-19H2,1-4H3,(H,28,29)
InChIKeyLIYLPIRPGFEMSO-UHFFFAOYSA-N
MW472.80 g/mol
LogP7.55
Rot. Bonds13

About 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid

5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid (PubChem CID 20633523) has the molecular formula C26H48O3S2 and a molecular weight of 472.80 g/mol. Its IUPAC name is 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
PubChem CID20633523
Molecular FormulaC26H48O3S2
Molecular Weight472.80 g/mol
Exact Mass472.30
IUPAC Name5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)S2)S1
InChIInChI=1S/C26H48O3S2/c1-25(2,19-27)17-7-13-20-9-5-11-22(30-20)15-16-23-12-6-10-21(31-23)14-8-18-26(3,4)24(28)29/h20-23,27H,5-19H2,1-4H3,(H,28,29)
InChIKeyLIYLPIRPGFEMSO-UHFFFAOYSA-N
XLogP7.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid with MolForge

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Related Compounds

2,2-dimethyl-6-[6-[2-(thian-2-yl)ethyl]thian-2-yl]hexan-1-ol
CID 141186598
6-[6-[(Z)-2-[6-[5-(hydroxymethyl)-5-methyloctyl]thian-2-yl]ethenyl]thian-2-yl]-2,2-dimethylhexanoic acid
CID 143048204
4-(cyclobutylamino)-2,2-dimethylbutanoic acid
CID 115221054
5-[3-[3-[3-(4-carboxy-4-methylpentyl)-2-hydroxycyclopentyl]propyl]-2-hydroxycyclopentyl]-2,2-dimethylpentanoic acid
CID 59659589
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[2-hydroxy-3-(5-hydroxy-4,4-dimethylpentyl)cyclohexyl]propyl]cyclohexan-1-ol
CID 59659507
5-[3-[2-[3-(4,4-dimethyl-5-oxopentyl)-2-hydroxycyclohexyl]ethyl]-2-hydroxycyclohexyl]-2,2-dimethylpentanoic acid
CID 142927937
6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid
CID 10159944
bicyclo[2.2.0]hexane;2,2-dimethylhexanedioic acid
CID 66701484
4-(cyclooctylamino)-2,2-dimethylbutanoic acid
CID 122084393
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
6-[5-[3-[5-(5-carboxy-5-methylhexyl)-3,6-dihydroxycyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[3-[3-[3-(5-carboxy-5-methylhexyl)-2-hydroxycyclohexyl]propyl]-2-hydroxycyclohexyl]-2,2-dimethylhexanoic acid;6-[5-[3-[5-(5-carboxy-5-methylhexyl)-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-6-hydroxy-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;6-[5-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-3,6-dihydroxycyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid;2-[3-[3,6-dihydroxy-5-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-1,4-dien-1-yl]propyl]-6-(6-hydroxy-5,5-dimethylhexyl)cyclohexa-2,5-diene-1,4-diol;2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-4,4-dimethylcyclohexa-2,5-dien-1-ol;6-[6-hydroxy-5-[3-[6-hydroxy-5-(6-hydroxy-5,5-dimethylhexyl)-3,3-dimethylcyclohexa-1,4-dien-1-yl]propyl]-3,3-dimethylcyclohexa-1,4-dien-1-yl]-2,2-dimethylhexanoic acid
CID 157281566
5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid
CID 20633490

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid (CID 20633523) is 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid is CC(C)(CO)CCCC1CCCC(CCC2CCCC(CCCC(C)(C)C(=O)O)S2)S1.
What is the InChIKey of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid?
The InChIKey is LIYLPIRPGFEMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3S2/c1-25(2,19-27)17-7-13-20-9-5-11-22(30-20)15-16-23-12-6-10-21(31-23)14-8-18-26(3,4)24(28)29/h20-23,27H,5-19H2,1-4H3,(H,28,29).
What are the key properties of 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid?
5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid has a molecular weight of 472.80 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)thian-2-yl]ethyl]thian-2-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 20633523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).