2,2-bis(1H-inden-1-yl)propane-1,3-dithiol

C21H20S2 — CID 151956943

IUPAC2,2-bis(1H-inden-1-yl)propane-1,3-dithiol
SMILESSCC(CS)(C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C21H20S2/c22-13-21(14-23,19-11-9-15-5-1-3-7-17(15)19)20-12-10-16-6-2-4-8-18(16)20/h1-12,19-20,22-23H,13-14H2
InChIKeyTXVKZAAEXVKLRA-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.45
Rot. Bonds4

About 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol

2,2-bis(1H-inden-1-yl)propane-1,3-dithiol (PubChem CID 151956943) has the molecular formula C21H20S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol.

Molecular Properties

Compound Name2,2-bis(1H-inden-1-yl)propane-1,3-dithiol
PubChem CID151956943
Molecular FormulaC21H20S2
Molecular Weight336.52 g/mol
Exact Mass336.10
IUPAC Name2,2-bis(1H-inden-1-yl)propane-1,3-dithiol
SMILESSCC(CS)(C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C21H20S2/c22-13-21(14-23,19-11-9-15-5-1-3-7-17(15)19)20-12-10-16-6-2-4-8-18(16)20/h1-12,19-20,22-23H,13-14H2
InChIKeyTXVKZAAEXVKLRA-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride
CID 173219761
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
1,1-bis(1H-inden-1-yl)-2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethanethiol
CID 151621769
1-[1,1-dichloro-2-(1H-inden-1-yl)ethyl]-1H-indene
CID 175337980
3,3-bis(1H-inden-1-yl)pentoxy-triethylsilane
CID 18622672
1-(1-cyclopenta-2,4-dien-1-yl-1-phenylethyl)-1H-indene
CID 139709796
1-[2-(1H-inden-1-yl)hex-5-yn-2-yl]-1H-indene
CID 59397611
[2-(1H-inden-1-yl)-2,2-diphenylethyl]-dimethylphosphane
CID 19033347
3-benzyl-3-(1H-inden-1-yl)-4-phenylbutan-2-one
CID 141128786
1-[2-(1H-inden-1-yl)non-8-yn-2-yl]-1H-indene
CID 18927453
1H-inden-1-amine
CID 14298803

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol?
The IUPAC name of 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol (CID 151956943) is 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol.
What is the SMILES notation for 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol?
The canonical SMILES for 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol is SCC(CS)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.
What is the InChIKey of 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol?
The InChIKey is TXVKZAAEXVKLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20S2/c22-13-21(14-23,19-11-9-15-5-1-3-7-17(15)19)20-12-10-16-6-2-4-8-18(16)20/h1-12,19-20,22-23H,13-14H2.
What are the key properties of 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol?
2,2-bis(1H-inden-1-yl)propane-1,3-dithiol has a molecular weight of 336.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1H-inden-1-yl)propane-1,3-dithiol is sourced from PubChem (CID 151956943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).