[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone

C27H28NOS+ — CID 59664422

IUPAC[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone
SMILESCCn1c2ccc(C[S+]3CCCC3)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C27H28NOS/c1-3-28-25-12-10-20(18-30-14-6-7-15-30)16-23(25)24-17-21(11-13-26(24)28)27(29)22-9-5-4-8-19(22)2/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1
InChIKeyDSYBJAUNNARDHP-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.27
Rot. Bonds5

About [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone

[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone (PubChem CID 59664422) has the molecular formula C27H28NOS+ and a molecular weight of 414.59 g/mol. Its IUPAC name is [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone
PubChem CID59664422
Molecular FormulaC27H28NOS+
Molecular Weight414.59 g/mol
Exact Mass414.19
IUPAC Name[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone
SMILESCCn1c2ccc(C[S+]3CCCC3)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C27H28NOS/c1-3-28-25-12-10-20(18-30-14-6-7-15-30)16-23(25)24-17-21(11-13-26(24)28)27(29)22-9-5-4-8-19(22)2/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1
InChIKeyDSYBJAUNNARDHP-UHFFFAOYSA-N
XLogP6.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-butyl-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 141217378
1-cyclopentyl-3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]propan-2-one
CID 154285254
(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
[2-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 87223594
[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]thiophen-1-ium-2-carbaldehyde
CID 172752003
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pent-4-en-1-one
CID 167229658
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-iminopentan-1-one
CID 138599036
[6-(1-cyclopentyl-1,2-dideuteriopropyl)-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 175797035
[6-[C-(2-cyclohexylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 155166254

Frequently Asked Questions

What is the IUPAC name of [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone?
The IUPAC name of [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone (CID 59664422) is [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone is CCn1c2ccc(C[S+]3CCCC3)cc2c2cc(C(=O)c3ccccc3C)ccc21.
What is the InChIKey of [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone?
The InChIKey is DSYBJAUNNARDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NOS/c1-3-28-25-12-10-20(18-30-14-6-7-15-30)16-23(25)24-17-21(11-13-26(24)28)27(29)22-9-5-4-8-19(22)2/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3/q+1.
What are the key properties of [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone?
[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone has a molecular weight of 414.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 59664422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).