5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole

C24H29NS — CID 134390669

IUPAC5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(C=CC4C3C3=C(CCCC3)N4C3C=CCCC3)C2C=C1
InChIInChI=1S/C24H29NS/c1-2-8-16(9-3-1)25-20-12-6-4-11-19(20)23-21(25)15-14-18-17-10-5-7-13-22(17)26-24(18)23/h2,5,7-8,10,13-18,21-24H,1,3-4,6,9,11-12H2
InChIKeyUPOXONFXTVUHRL-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.64
Rot. Bonds1

About 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole

5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 134390669) has the molecular formula C24H29NS and a molecular weight of 363.57 g/mol. Its IUPAC name is 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID134390669
Molecular FormulaC24H29NS
Molecular Weight363.57 g/mol
Exact Mass363.20
IUPAC Name5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3C(C=CC4C3C3=C(CCCC3)N4C3C=CCCC3)C2C=C1
InChIInChI=1S/C24H29NS/c1-2-8-16(9-3-1)25-20-12-6-4-11-19(20)23-21(25)15-14-18-17-10-5-7-13-22(17)26-24(18)23/h2,5,7-8,10,13-18,21-24H,1,3-4,6,9,11-12H2
InChIKeyUPOXONFXTVUHRL-UHFFFAOYSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
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 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole (CID 134390669) is 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole is C1=CC2SC3C(C=CC4C3C3=C(CCCC3)N4C3C=CCCC3)C2C=C1.
What is the InChIKey of 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is UPOXONFXTVUHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NS/c1-2-8-16(9-3-1)25-20-12-6-4-11-19(20)23-21(25)15-14-18-17-10-5-7-13-22(17)26-24(18)23/h2,5,7-8,10,13-18,21-24H,1,3-4,6,9,11-12H2.
What are the key properties of 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole?
5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 363.57 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 134390669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).