O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate

C26H40O3S3 — CID 134886739

IUPACO-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate
SMILESCCCCCCCCC[C@H]1CC[C@@H]2[C@@H]1CC[C@@H](OC(=S)SC)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O3S3/c1-3-4-5-6-7-8-10-13-20-16-17-23-22(20)18-19-24(29-26(30)31-2)25(23)32(27,28)21-14-11-9-12-15-21/h9,11-12,14-15,20,22-25H,3-8,10,13,16-19H2,1-2H3/t20-,22+,23+,24+,25+/m0/s1
InChIKeyGOIJSRBCKPVTEX-KZQIJMTJSA-N
MW496.80 g/mol
LogP7.44
Rot. Bonds11

About O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate

O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate (PubChem CID 134886739) has the molecular formula C26H40O3S3 and a molecular weight of 496.80 g/mol. Its IUPAC name is O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate
PubChem CID134886739
Molecular FormulaC26H40O3S3
Molecular Weight496.80 g/mol
Exact Mass496.21
IUPAC NameO-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate
SMILESCCCCCCCCC[C@H]1CC[C@@H]2[C@@H]1CC[C@@H](OC(=S)SC)[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H40O3S3/c1-3-4-5-6-7-8-10-13-20-16-17-23-22(20)18-19-24(29-26(30)31-2)25(23)32(27,28)21-14-11-9-12-15-21/h9,11-12,14-15,20,22-25H,3-8,10,13,16-19H2,1-2H3/t20-,22+,23+,24+,25+/m0/s1
InChIKeyGOIJSRBCKPVTEX-KZQIJMTJSA-N
XLogP7.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate (CID 134886739) is O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate is CCCCCCCCC[C@H]1CC[C@@H]2[C@@H]1CC[C@@H](OC(=S)SC)[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate?
The InChIKey is GOIJSRBCKPVTEX-KZQIJMTJSA-N. The full InChI is InChI=1S/C26H40O3S3/c1-3-4-5-6-7-8-10-13-20-16-17-23-22(20)18-19-24(29-26(30)31-2)25(23)32(27,28)21-14-11-9-12-15-21/h9,11-12,14-15,20,22-25H,3-8,10,13,16-19H2,1-2H3/t20-,22+,23+,24+,25+/m0/s1.
What are the key properties of O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate?
O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate has a molecular weight of 496.80 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,3aR,4R,5R,7aR)-4-(benzenesulfonyl)-1-nonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134886739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).