3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole

C21H19NS — CID 167224128

IUPAC3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole
SMILESCc1ccc(Sc2cc3[nH]c4ccc(C)cc4c3cc2C)cc1
InChIInChI=1S/C21H19NS/c1-13-4-7-16(8-5-13)23-21-12-20-18(11-15(21)3)17-10-14(2)6-9-19(17)22-20/h4-12,22H,1-3H3
InChIKeyJCOFPJVQAIPVNQ-UHFFFAOYSA-N
MW317.46 g/mol
LogP6.40
Rot. Bonds2

About 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole

3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole (PubChem CID 167224128) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole.

Molecular Properties

Compound Name3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole
PubChem CID167224128
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole
SMILESCc1ccc(Sc2cc3[nH]c4ccc(C)cc4c3cc2C)cc1
InChIInChI=1S/C21H19NS/c1-13-4-7-16(8-5-13)23-21-12-20-18(11-15(21)3)17-10-14(2)6-9-19(17)22-20/h4-12,22H,1-3H3
InChIKeyJCOFPJVQAIPVNQ-UHFFFAOYSA-N
XLogP6.40
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole?
The IUPAC name of 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole (CID 167224128) is 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole.
What is the SMILES notation for 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole?
The canonical SMILES for 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole is Cc1ccc(Sc2cc3[nH]c4ccc(C)cc4c3cc2C)cc1.
What is the InChIKey of 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole?
The InChIKey is JCOFPJVQAIPVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-13-4-7-16(8-5-13)23-21-12-20-18(11-15(21)3)17-10-14(2)6-9-19(17)22-20/h4-12,22H,1-3H3.
What are the key properties of 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole?
3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole has a molecular weight of 317.46 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(4-methylphenyl)sulfanyl-9H-carbazole is sourced from PubChem (CID 167224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).