2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol

C19H22S2 — CID 170018450

IUPAC2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol
SMILESCc1ccc2c(c1)CCC2c1c(C)c(S)c(C)c(S)c1C
InChIInChI=1S/C19H22S2/c1-10-5-7-15-14(9-10)6-8-16(15)17-11(2)18(20)13(4)19(21)12(17)3/h5,7,9,16,20-21H,6,8H2,1-4H3
InChIKeyQVVLVLGNIZWRQW-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.58
Rot. Bonds1

About 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol

2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol (PubChem CID 170018450) has the molecular formula C19H22S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol.

Molecular Properties

Compound Name2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol
PubChem CID170018450
Molecular FormulaC19H22S2
Molecular Weight314.52 g/mol
Exact Mass314.12
IUPAC Name2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol
SMILESCc1ccc2c(c1)CCC2c1c(C)c(S)c(C)c(S)c1C
InChIInChI=1S/C19H22S2/c1-10-5-7-15-14(9-10)6-8-16(15)17-11(2)18(20)13(4)19(21)12(17)3/h5,7,9,16,20-21H,6,8H2,1-4H3
InChIKeyQVVLVLGNIZWRQW-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol?
The IUPAC name of 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol (CID 170018450) is 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol.
What is the SMILES notation for 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol?
The canonical SMILES for 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol is Cc1ccc2c(c1)CCC2c1c(C)c(S)c(C)c(S)c1C.
What is the InChIKey of 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol?
The InChIKey is QVVLVLGNIZWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S2/c1-10-5-7-15-14(9-10)6-8-16(15)17-11(2)18(20)13(4)19(21)12(17)3/h5,7,9,16,20-21H,6,8H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol?
2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol has a molecular weight of 314.52 g/mol, XLogP of 5.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-5-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzene-1,3-dithiol is sourced from PubChem (CID 170018450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).