(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate

C25H25NO2S — CID 67761724

IUPAC(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
SMILESCC(=O)Oc1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1SC(C)C
InChIInChI=1S/C25H25NO2S/c1-16(2)29-25-22(28-18(4)27)14-17(3)23-20-12-8-9-13-21(20)26(24(23)25)15-19-10-6-5-7-11-19/h5-14,16H,15H2,1-4H3
InChIKeySYIKPOMMLIHWRG-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.58
Rot. Bonds5

About (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate

(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate (PubChem CID 67761724) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate.

Molecular Properties

Compound Name(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
PubChem CID67761724
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
SMILESCC(=O)Oc1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1SC(C)C
InChIInChI=1S/C25H25NO2S/c1-16(2)29-25-22(28-18(4)27)14-17(3)23-20-12-8-9-13-21(20)26(24(23)25)15-19-10-6-5-7-11-19/h5-14,16H,15H2,1-4H3
InChIKeySYIKPOMMLIHWRG-UHFFFAOYSA-N
XLogP6.58
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.58
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 (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate?
The IUPAC name of (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate (CID 67761724) is (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate.
What is the SMILES notation for (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate?
The canonical SMILES for (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate is CC(=O)Oc1cc(C)c2c3ccccc3n(Cc3ccccc3)c2c1SC(C)C.
What is the InChIKey of (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate?
The InChIKey is SYIKPOMMLIHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-16(2)29-25-22(28-18(4)27)14-17(3)23-20-12-8-9-13-21(20)26(24(23)25)15-19-10-6-5-7-11-19/h5-14,16H,15H2,1-4H3.
What are the key properties of (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate?
(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate has a molecular weight of 403.55 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate is sourced from PubChem (CID 67761724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).