(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene

C21H31NS — CID 11472960

IUPAC(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene
SMILESC[C@H]1C[C@H]2CC(C)(C)CC3=CC[C@@]4(N=C=S)[C@@H]([C@@H]1CC[C@@H]4C)[C@@H]32
InChIInChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1
InChIKeyUALOZVMNQKNIOV-OXPIXLAOSA-N
MW329.55 g/mol
LogP5.91
Rot. Bonds1

About (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene

(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene (PubChem CID 11472960) has the molecular formula C21H31NS and a molecular weight of 329.55 g/mol. Its IUPAC name is (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene.

Molecular Properties

Compound Name(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene
PubChem CID11472960
Molecular FormulaC21H31NS
Molecular Weight329.55 g/mol
Exact Mass329.22
IUPAC Name(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene
SMILESC[C@H]1C[C@H]2CC(C)(C)CC3=CC[C@@]4(N=C=S)[C@@H]([C@@H]1CC[C@@H]4C)[C@@H]32
InChIInChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1
InChIKeyUALOZVMNQKNIOV-OXPIXLAOSA-N
XLogP5.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene?
The IUPAC name of (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene (CID 11472960) is (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene.
What is the SMILES notation for (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene?
The canonical SMILES for (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene is C[C@H]1C[C@H]2CC(C)(C)CC3=CC[C@@]4(N=C=S)[C@@H]([C@@H]1CC[C@@H]4C)[C@@H]32.
What is the InChIKey of (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene?
The InChIKey is UALOZVMNQKNIOV-OXPIXLAOSA-N. The full InChI is InChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1.
What are the key properties of (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene?
(1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene has a molecular weight of 329.55 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,5aS,10aS,10bS,10cS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,4,5,5a,6,8,10,10b,10c-dodecahydropyrene is sourced from PubChem (CID 11472960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).