5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol

C25H24OS — CID 173192624

IUPAC5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol
SMILESCCC1=Cc2c(cccc2-c2ccc(Cc3ccc(OC)c(S)c3)cc2)C1
InChIInChI=1S/C25H24OS/c1-3-17-14-21-5-4-6-22(23(21)15-17)20-10-7-18(8-11-20)13-19-9-12-24(26-2)25(27)16-19/h4-12,15-16,27H,3,13-14H2,1-2H3
InChIKeyJKOHDUIAEJQTGQ-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.59
Rot. Bonds5

About 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol

5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol (PubChem CID 173192624) has the molecular formula C25H24OS and a molecular weight of 372.53 g/mol. Its IUPAC name is 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol.

Molecular Properties

Compound Name5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol
PubChem CID173192624
Molecular FormulaC25H24OS
Molecular Weight372.53 g/mol
Exact Mass372.15
IUPAC Name5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol
SMILESCCC1=Cc2c(cccc2-c2ccc(Cc3ccc(OC)c(S)c3)cc2)C1
InChIInChI=1S/C25H24OS/c1-3-17-14-21-5-4-6-22(23(21)15-17)20-10-7-18(8-11-20)13-19-9-12-24(26-2)25(27)16-19/h4-12,15-16,27H,3,13-14H2,1-2H3
InChIKeyJKOHDUIAEJQTGQ-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-ethyl-1H-indene
CID 18008260
2-hexyl-4-(4-propylphenyl)-1H-indene
CID 22507887
trimethoxy-[2-[4-(2-methyl-1H-inden-4-yl)phenyl]ethyl]silane
CID 156900254
2-(cyclohexylmethyl)-4-(4-ethylphenyl)-1H-indene
CID 87473753
3-(2-ethyl-1H-inden-4-yl)-1-methylpyrrole
CID 173192551
2-(cycloheptylmethyl)-4-(4-propylphenyl)-1H-indene
CID 87475663
4-benzyl-1-methoxy-2-phenylbenzene
CID 19420150
2-phenyl-4-(4-propylphenyl)-1H-indene;zirconium
CID 174563339
2-tert-butyl-4-(4-methoxyphenyl)-1H-indene
CID 87961320
[4-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]phenyl]methanamine;hydrochloride
CID 68789943
2-methoxy-6-(4-propylphenyl)phenol
CID 83130224
dimethyl-[2-(4-phenyl-1H-inden-2-yl)ethylidene]silane
CID 150701216

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol?
The IUPAC name of 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol (CID 173192624) is 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol.
What is the SMILES notation for 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol?
The canonical SMILES for 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol is CCC1=Cc2c(cccc2-c2ccc(Cc3ccc(OC)c(S)c3)cc2)C1.
What is the InChIKey of 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol?
The InChIKey is JKOHDUIAEJQTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24OS/c1-3-17-14-21-5-4-6-22(23(21)15-17)20-10-7-18(8-11-20)13-19-9-12-24(26-2)25(27)16-19/h4-12,15-16,27H,3,13-14H2,1-2H3.
What are the key properties of 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol?
5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol has a molecular weight of 372.53 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-ethyl-1H-inden-4-yl)phenyl]methyl]-2-methoxybenzenethiol is sourced from PubChem (CID 173192624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).