9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol

C19H23NOS2 — CID 89042110

IUPAC9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol
SMILESCOc1ccc2c3c(n(C)c2c1)C1(C)CCC(S)(S)C=C1CC3
InChIInChI=1S/C19H23NOS2/c1-18-8-9-19(22,23)11-12(18)4-6-15-14-7-5-13(21-3)10-16(14)20(2)17(15)18/h5,7,10-11,22-23H,4,6,8-9H2,1-3H3
InChIKeyHUUPPDDZOXCCAS-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.67
Rot. Bonds1

About 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol

9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol (PubChem CID 89042110) has the molecular formula C19H23NOS2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol.

Molecular Properties

Compound Name9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol
PubChem CID89042110
Molecular FormulaC19H23NOS2
Molecular Weight345.53 g/mol
Exact Mass345.12
IUPAC Name9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol
SMILESCOc1ccc2c3c(n(C)c2c1)C1(C)CCC(S)(S)C=C1CC3
InChIInChI=1S/C19H23NOS2/c1-18-8-9-19(22,23)11-12(18)4-6-15-14-7-5-13(21-3)10-16(14)20(2)17(15)18/h5,7,10-11,22-23H,4,6,8-9H2,1-3H3
InChIKeyHUUPPDDZOXCCAS-UHFFFAOYSA-N
XLogP4.67
TPSA14.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol?
The IUPAC name of 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol (CID 89042110) is 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol.
What is the SMILES notation for 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol?
The canonical SMILES for 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol is COc1ccc2c3c(n(C)c2c1)C1(C)CCC(S)(S)C=C1CC3.
What is the InChIKey of 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol?
The InChIKey is HUUPPDDZOXCCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS2/c1-18-8-9-19(22,23)11-12(18)4-6-15-14-7-5-13(21-3)10-16(14)20(2)17(15)18/h5,7,10-11,22-23H,4,6,8-9H2,1-3H3.
What are the key properties of 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol?
9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol has a molecular weight of 345.53 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-11,11b-dimethyl-1,2,5,6-tetrahydrobenzo[a]carbazole-3,3-dithiol is sourced from PubChem (CID 89042110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).