1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol

C18H20S2 — CID 20706896

IUPAC1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol
SMILESCC1(C)CC(C)(c2ccc(S)cc2)c2cc(S)ccc21
InChIInChI=1S/C18H20S2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3
InChIKeyGLJJJWPHTSHMIZ-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.25
Rot. Bonds1

About 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol

1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol (PubChem CID 20706896) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol.

Molecular Properties

Compound Name1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol
PubChem CID20706896
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol
SMILESCC1(C)CC(C)(c2ccc(S)cc2)c2cc(S)ccc21
InChIInChI=1S/C18H20S2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3
InChIKeyGLJJJWPHTSHMIZ-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,3-trimethyl-3-(4-methylphenyl)-2H-inden-5-ol
CID 59962334
1,1,3-trimethyl-5-propan-2-yl-3-(4-propan-2-ylphenyl)-2H-indene
CID 139620878
5-methoxy-3-(4-methoxyphenyl)-1,1,3-trimethyl-2H-indene
CID 624568
CID 159190476
CID 159190476
(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
CID 7358912
1,1,3-trimethyl-5-(4-methylphenoxy)-3-[4-(4-methylphenoxy)phenyl]-2H-indene
CID 148646506
1-(4-methoxyphenyl)-1,3,3-trimethyl-2H-inden-5-ol
CID 142243705
phenyl 1,1,3-trimethyl-3-(4-phenoxycarbonylphenyl)-2H-indene-5-carboxylate
CID 91744404
3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanylphenol;3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 158669372
1-(4-bromophenyl)-1,3,3-trimethyl-2H-indene
CID 155775564
2-methyl-1-[4-[1,3,3-trimethyl-5-(2-methylpropanoyl)-2H-inden-1-yl]phenyl]propan-1-one
CID 15724698
4-[4-[6-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1,3,3-trimethyl-2H-inden-1-yl]phenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 142469386

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol?
The IUPAC name of 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol (CID 20706896) is 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol.
What is the SMILES notation for 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol?
The canonical SMILES for 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol is CC1(C)CC(C)(c2ccc(S)cc2)c2cc(S)ccc21.
What is the InChIKey of 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol?
The InChIKey is GLJJJWPHTSHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S2/c1-17(2)11-18(3,12-4-6-13(19)7-5-12)16-10-14(20)8-9-15(16)17/h4-10,19-20H,11H2,1-3H3.
What are the key properties of 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol?
1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol has a molecular weight of 300.49 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-(4-sulfanylphenyl)-2H-indene-5-thiol is sourced from PubChem (CID 20706896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).