(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate

C19H21NO2S — CID 67761430

IUPAC(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate
SMILESCCCSc1c(OC(C)=O)cc(C)c2c3ccccc3n(C)c12
InChIInChI=1S/C19H21NO2S/c1-5-10-23-19-16(22-13(3)21)11-12(2)17-14-8-6-7-9-15(14)20(4)18(17)19/h6-9,11H,5,10H2,1-4H3
InChIKeyJJKWSSKMRQYELB-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.07
Rot. Bonds4

About (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate

(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate (PubChem CID 67761430) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate.

Molecular Properties

Compound Name(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate
PubChem CID67761430
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate
SMILESCCCSc1c(OC(C)=O)cc(C)c2c3ccccc3n(C)c12
InChIInChI=1S/C19H21NO2S/c1-5-10-23-19-16(22-13(3)21)11-12(2)17-14-8-6-7-9-15(14)20(4)18(17)19/h6-9,11H,5,10H2,1-4H3
InChIKeyJJKWSSKMRQYELB-UHFFFAOYSA-N
XLogP5.07
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate?
The IUPAC name of (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate (CID 67761430) is (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate.
What is the SMILES notation for (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate?
The canonical SMILES for (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate is CCCSc1c(OC(C)=O)cc(C)c2c3ccccc3n(C)c12.
What is the InChIKey of (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate?
The InChIKey is JJKWSSKMRQYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-5-10-23-19-16(22-13(3)21)11-12(2)17-14-8-6-7-9-15(14)20(4)18(17)19/h6-9,11H,5,10H2,1-4H3.
What are the key properties of (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate?
(4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate has a molecular weight of 327.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dimethyl-1-propylsulfanylcarbazol-2-yl) acetate is sourced from PubChem (CID 67761430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).