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

C18H25NS — CID 129125731

IUPAC2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(CCC4NC5=C(CCCC5)C43)C2CC1
InChIInChI=1S/C18H25NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8,11-12,15-19H,1-3,5-7,9-10H2
InChIKeyAXZXJAXYVBTGRY-UHFFFAOYSA-N
MW287.47 g/mol
LogP4.26
Rot. Bonds

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

2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole (PubChem CID 129125731) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole
PubChem CID129125731
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(CCC4NC5=C(CCCC5)C43)C2CC1
InChIInChI=1S/C18H25NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8,11-12,15-19H,1-3,5-7,9-10H2
InChIKeyAXZXJAXYVBTGRY-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.26
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 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole (CID 129125731) is 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole is C1=CC2SC3C(CCC4NC5=C(CCCC5)C43)C2CC1.
What is the InChIKey of 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is AXZXJAXYVBTGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8,11-12,15-19H,1-3,5-7,9-10H2.
What are the key properties of 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 287.47 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 129125731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).