(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione

C21H17NOS — CID 101400682

IUPAC(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione
SMILESCc1ccc(O)c([C@@]2(c3ccccc3)C(=S)Nc3ccccc32)c1
InChIInChI=1S/C21H17NOS/c1-14-11-12-19(23)17(13-14)21(15-7-3-2-4-8-15)16-9-5-6-10-18(16)22-20(21)24/h2-13,23H,1H3,(H,22,24)/t21-/m0/s1
InChIKeyVWMMQJDOFVXIPR-NRFANRHFSA-N
MW331.44 g/mol
LogP4.79
Rot. Bonds2

About (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione

(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione (PubChem CID 101400682) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione
PubChem CID101400682
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione
SMILESCc1ccc(O)c([C@@]2(c3ccccc3)C(=S)Nc3ccccc32)c1
InChIInChI=1S/C21H17NOS/c1-14-11-12-19(23)17(13-14)21(15-7-3-2-4-8-15)16-9-5-6-10-18(16)22-20(21)24/h2-13,23H,1H3,(H,22,24)/t21-/m0/s1
InChIKeyVWMMQJDOFVXIPR-NRFANRHFSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3-methylphenyl)-3-phenyl-1H-indol-2-one
CID 11558717
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
3-(2-hydroxy-4-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-indol-2-one
CID 165341869
spiro[1H-indole-3,1'-cyclopropane]-2-thione
CID 169168280
1,2,2a,8b-tetramethyl-4H-cyclobuta[c]quinoline-3-thione
CID 3398163
3,3-bis(2-hydroxy-5-propan-2-yloxyphenyl)-1H-indol-2-one
CID 90080203
9,9'-spirobi[10H-acridine]
CID 11210173
2,2,5,9,9,16,16-heptamethyltetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 177102314
N-methyl-2-[(3R)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetamide
CID 125489947
2-methyl-9,9-diphenyl-7-(4-phenylphenyl)fluorene
CID 144950232
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
5-bromo-9-methyl-7,7-diphenylbenzo[c]fluorene
CID 142714191

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione?
The IUPAC name of (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione (CID 101400682) is (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione.
What is the SMILES notation for (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione?
The canonical SMILES for (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione is Cc1ccc(O)c([C@@]2(c3ccccc3)C(=S)Nc3ccccc32)c1.
What is the InChIKey of (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione?
The InChIKey is VWMMQJDOFVXIPR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17NOS/c1-14-11-12-19(23)17(13-14)21(15-7-3-2-4-8-15)16-9-5-6-10-18(16)22-20(21)24/h2-13,23H,1H3,(H,22,24)/t21-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione?
(3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione has a molecular weight of 331.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-5-methylphenyl)-3-phenyl-1H-indole-2-thione is sourced from PubChem (CID 101400682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).