3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid

C26H32O2S2 — CID 121472067

IUPAC3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
InChIInChI=1S/C26H32O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
InChIKeyHOUMKQOYHWVXDO-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.73
Rot. Bonds5

About 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid

3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid (PubChem CID 121472067) has the molecular formula C26H32O2S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid
PubChem CID121472067
Molecular FormulaC26H32O2S2
Molecular Weight440.67 g/mol
Exact Mass440.18
IUPAC Name3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21
InChIInChI=1S/C26H32O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28)
InChIKeyHOUMKQOYHWVXDO-UHFFFAOYSA-N
XLogP6.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid (CID 121472067) is 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid is CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)SCCS3)ccc21.
What is the InChIKey of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid?
The InChIKey is HOUMKQOYHWVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2S2/c1-24(2)13-14-25(3,4)22-17-20(10-11-21(22)24)26(29-15-16-30-26)19-8-5-18(6-9-19)7-12-23(27)28/h5-6,8-11,17H,7,12-16H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid?
3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid has a molecular weight of 440.67 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dithiolan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).