4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole

C20H25NS — CID 71234797

IUPAC4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
SMILESCC1C=CC2SC3=C(CCC4=C3C3C=CCC(C)C3N4)C2C1
InChIInChI=1S/C20H25NS/c1-11-6-9-17-15(10-11)13-7-8-16-18(20(13)22-17)14-5-3-4-12(2)19(14)21-16/h3,5-6,9,11-12,14-15,17,19,21H,4,7-8,10H2,1-2H3
InChIKeyLDBRBSAOGMBBFJ-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.80
Rot. Bonds

About 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole

4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole (PubChem CID 71234797) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
PubChem CID71234797
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
SMILESCC1C=CC2SC3=C(CCC4=C3C3C=CCC(C)C3N4)C2C1
InChIInChI=1S/C20H25NS/c1-11-6-9-17-15(10-11)13-7-8-16-18(20(13)22-17)14-5-3-4-12(2)19(14)21-16/h3,5-6,9,11-12,14-15,17,19,21H,4,7-8,10H2,1-2H3
InChIKeyLDBRBSAOGMBBFJ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole (CID 71234797) is 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole is CC1C=CC2SC3=C(CCC4=C3C3C=CCC(C)C3N4)C2C1.
What is the InChIKey of 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is LDBRBSAOGMBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-11-6-9-17-15(10-11)13-7-8-16-18(20(13)22-17)14-5-3-4-12(2)19(14)21-16/h3,5-6,9,11-12,14-15,17,19,21H,4,7-8,10H2,1-2H3.
What are the key properties of 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole?
4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 311.49 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 71234797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).