3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene

C22H28S — CID 139502762

IUPAC3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene
SMILESCCCCC1=CC(SC2C(C)=C(C)C(C)=C2C)c2ccccc21
InChIInChI=1S/C22H28S/c1-6-7-10-18-13-21(20-12-9-8-11-19(18)20)23-22-16(4)14(2)15(3)17(22)5/h8-9,11-13,21-22H,6-7,10H2,1-5H3
InChIKeyUUXJQSLYECRGSX-UHFFFAOYSA-N
MW324.53 g/mol
LogP7.10
Rot. Bonds5

About 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene

3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene (PubChem CID 139502762) has the molecular formula C22H28S and a molecular weight of 324.53 g/mol. Its IUPAC name is 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene.

Molecular Properties

Compound Name3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene
PubChem CID139502762
Molecular FormulaC22H28S
Molecular Weight324.53 g/mol
Exact Mass324.19
IUPAC Name3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene
SMILESCCCCC1=CC(SC2C(C)=C(C)C(C)=C2C)c2ccccc21
InChIInChI=1S/C22H28S/c1-6-7-10-18-13-21(20-12-9-8-11-19(18)20)23-22-16(4)14(2)15(3)17(22)5/h8-9,11-13,21-22H,6-7,10H2,1-5H3
InChIKeyUUXJQSLYECRGSX-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-didodecyl-1H-indene
CID 177256728
3-butyl-1H-indene;(3-butyl-1H-inden-1-yl)-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;chloro-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;methane
CID 158557554
3-(4-butylphenyl)-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-1H-indene
CID 174900861
dimethyl-(3-propyl-1H-inden-1-yl)-(2,3,4-trimethylcyclopenta-2,4-dien-1-yl)silane
CID 153307789
9-nonyl-9H-fluorene
CID 22568532
N-butyl-N-methyl-9H-fluoren-9-amine
CID 14340271
1,3-bis(2-ethylhexyl)-1H-indene
CID 582598
dimethyl-(2-methyl-3-propyl-1H-inden-1-yl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 158268305
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
lithium 9-ethyl-9H-fluorene
CID 23225742
9,10-dibutylanthracene
CID 605822
2-(3-butyl-6-methyl-1H-inden-1-yl)acetate
CID 102415425

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene?
The IUPAC name of 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene (CID 139502762) is 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene.
What is the SMILES notation for 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene?
The canonical SMILES for 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene is CCCCC1=CC(SC2C(C)=C(C)C(C)=C2C)c2ccccc21.
What is the InChIKey of 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene?
The InChIKey is UUXJQSLYECRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28S/c1-6-7-10-18-13-21(20-12-9-8-11-19(18)20)23-22-16(4)14(2)15(3)17(22)5/h8-9,11-13,21-22H,6-7,10H2,1-5H3.
What are the key properties of 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene?
3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene has a molecular weight of 324.53 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)sulfanyl-1H-indene is sourced from PubChem (CID 139502762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).