2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one

C22H34N2OS — CID 167042082

IUPAC2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one
SMILESC=C1C(C)CC2C(=C)N(SC3CCCCC3)C(=C)C2CC(C)C(=O)N1C
InChIInChI=1S/C22H34N2OS/c1-14-12-20-17(4)24(26-19-10-8-7-9-11-19)18(5)21(20)13-15(2)22(25)23(6)16(14)3/h14-15,19-21H,3-5,7-13H2,1-2,6H3
InChIKeyYGLWYQFRNOHPQA-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.58
Rot. Bonds2

About 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one

2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one (PubChem CID 167042082) has the molecular formula C22H34N2OS and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one
PubChem CID167042082
Molecular FormulaC22H34N2OS
Molecular Weight374.59 g/mol
Exact Mass374.24
IUPAC Name2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one
SMILESC=C1C(C)CC2C(=C)N(SC3CCCCC3)C(=C)C2CC(C)C(=O)N1C
InChIInChI=1S/C22H34N2OS/c1-14-12-20-17(4)24(26-19-10-8-7-9-11-19)18(5)21(20)13-15(2)22(25)23(6)16(14)3/h14-15,19-21H,3-5,7-13H2,1-2,6H3
InChIKeyYGLWYQFRNOHPQA-UHFFFAOYSA-N
XLogP5.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one (CID 167042082) is 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one is C=C1C(C)CC2C(=C)N(SC3CCCCC3)C(=C)C2CC(C)C(=O)N1C.
What is the InChIKey of 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one?
The InChIKey is YGLWYQFRNOHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2OS/c1-14-12-20-17(4)24(26-19-10-8-7-9-11-19)18(5)21(20)13-15(2)22(25)23(6)16(14)3/h14-15,19-21H,3-5,7-13H2,1-2,6H3.
What are the key properties of 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one?
2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one has a molecular weight of 374.59 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one is sourced from PubChem (CID 167042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).