(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

C16H26N2O2S2 — CID 3003948

IUPAC(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESCC1(C)SC(C)(C)N2C(=O)[C@@H]3N(C(=O)[C@H]21)C(C)(C)SC3(C)C
InChIInChI=1S/C16H26N2O2S2/c1-13(2)9-11(19)18-10(14(3,4)22-16(18,7)8)12(20)17(9)15(5,6)21-13/h9-10H,1-8H3/t9-,10-/m0/s1
InChIKeyFOBAKOVYQARJEL-UWVGGRQHSA-N
MW342.53 g/mol
LogP2.92
Rot. Bonds

About (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (PubChem CID 3003948) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.

Molecular Properties

Compound Name(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
PubChem CID3003948
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
SMILESCC1(C)SC(C)(C)N2C(=O)[C@@H]3N(C(=O)[C@H]21)C(C)(C)SC3(C)C
InChIInChI=1S/C16H26N2O2S2/c1-13(2)9-11(19)18-10(14(3,4)22-16(18,7)8)12(20)17(9)15(5,6)21-13/h9-10H,1-8H3/t9-,10-/m0/s1
InChIKeyFOBAKOVYQARJEL-UWVGGRQHSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The IUPAC name of (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione (CID 3003948) is (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione.
What is the SMILES notation for (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The canonical SMILES for (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is CC1(C)SC(C)(C)N2C(=O)[C@@H]3N(C(=O)[C@H]21)C(C)(C)SC3(C)C.
What is the InChIKey of (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
The InChIKey is FOBAKOVYQARJEL-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-13(2)9-11(19)18-10(14(3,4)22-16(18,7)8)12(20)17(9)15(5,6)21-13/h9-10H,1-8H3/t9-,10-/m0/s1.
What are the key properties of (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione?
(3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione has a molecular weight of 342.53 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-4,4,6,6,10,10,12,12-octamethyl-5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione is sourced from PubChem (CID 3003948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).