S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate

C22H27NO2S — CID 46866931

IUPACS-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate
SMILESCCCCn1c(C)c(C(=O)SC(C)(C)C)c2cc(O)c3ccccc3c21
InChIInChI=1S/C22H27NO2S/c1-6-7-12-23-14(2)19(21(25)26-22(3,4)5)17-13-18(24)15-10-8-9-11-16(15)20(17)23/h8-11,13,24H,6-7,12H2,1-5H3
InChIKeyQCCORWGAFBKTTJ-UHFFFAOYSA-N
MW369.53 g/mol
LogP6.28
Rot. Bonds4

About S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate

S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate (PubChem CID 46866931) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate
PubChem CID46866931
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC NameS-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate
SMILESCCCCn1c(C)c(C(=O)SC(C)(C)C)c2cc(O)c3ccccc3c21
InChIInChI=1S/C22H27NO2S/c1-6-7-12-23-14(2)19(21(25)26-22(3,4)5)17-13-18(24)15-10-8-9-11-16(15)20(17)23/h8-11,13,24H,6-7,12H2,1-5H3
InChIKeyQCCORWGAFBKTTJ-UHFFFAOYSA-N
XLogP6.28
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 17370080
9-octylcarbazol-1-ol
CID 160567195
2-methoxyethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 16765460
2-methoxyethyl 1-[3-[2-chloro-4-[hydroxy(oxido)amino]anilino]propyl]-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate
CID 163130982
1-butyl-2,3-dimethylindole-7-carboxylic acid
CID 83963647
(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one
CID 175145957
1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
CID 125113621
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
1-[1-(3,5-dimethylphenyl)-5-hydroxy-2-methylbenzo[g]indol-3-yl]ethanone
CID 17383283
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate?
The IUPAC name of S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate (CID 46866931) is S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate.
What is the SMILES notation for S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate?
The canonical SMILES for S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate is CCCCn1c(C)c(C(=O)SC(C)(C)C)c2cc(O)c3ccccc3c21.
What is the InChIKey of S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate?
The InChIKey is QCCORWGAFBKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-6-7-12-23-14(2)19(21(25)26-22(3,4)5)17-13-18(24)15-10-8-9-11-16(15)20(17)23/h8-11,13,24H,6-7,12H2,1-5H3.
What are the key properties of S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate?
S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate has a molecular weight of 369.53 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 1-butyl-5-hydroxy-2-methylbenzo[g]indole-3-carbothioate is sourced from PubChem (CID 46866931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).