2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid

C21H28O4S2 — CID 88641629

IUPAC2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid
SMILESCC(C)C1(C(C)C)SCCS1.O=C(O)C(C(=O)O)C1=Cc2ccccc2C1
InChIInChI=1S/C12H10O4.C9H18S2/c13-11(14)10(12(15)16)9-5-7-3-1-2-4-8(7)6-9;1-7(2)9(8(3)4)10-5-6-11-9/h1-5,10H,6H2,(H,13,14)(H,15,16);7-8H,5-6H2,1-4H3
InChIKeyHNUXRRRMEFWKCF-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.89
Rot. Bonds5

About 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid

2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid (PubChem CID 88641629) has the molecular formula C21H28O4S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid.

Molecular Properties

Compound Name2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid
PubChem CID88641629
Molecular FormulaC21H28O4S2
Molecular Weight408.59 g/mol
Exact Mass408.14
IUPAC Name2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid
SMILESCC(C)C1(C(C)C)SCCS1.O=C(O)C(C(=O)O)C1=Cc2ccccc2C1
InChIInChI=1S/C12H10O4.C9H18S2/c13-11(14)10(12(15)16)9-5-7-3-1-2-4-8(7)6-9;1-7(2)9(8(3)4)10-5-6-11-9/h1-5,10H,6H2,(H,13,14)(H,15,16);7-8H,5-6H2,1-4H3
InChIKeyHNUXRRRMEFWKCF-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid?
The IUPAC name of 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid (CID 88641629) is 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid.
What is the SMILES notation for 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid?
The canonical SMILES for 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid is CC(C)C1(C(C)C)SCCS1.O=C(O)C(C(=O)O)C1=Cc2ccccc2C1.
What is the InChIKey of 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid?
The InChIKey is HNUXRRRMEFWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4.C9H18S2/c13-11(14)10(12(15)16)9-5-7-3-1-2-4-8(7)6-9;1-7(2)9(8(3)4)10-5-6-11-9/h1-5,10H,6H2,(H,13,14)(H,15,16);7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid?
2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid has a molecular weight of 408.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yl)-1,3-dithiolane;2-(1H-inden-2-yl)propanedioic acid is sourced from PubChem (CID 88641629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).