(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

C8H15NS2 — CID 71587434

IUPAC(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESC[C@H]1S[C@@H](C)N2CCC[C@H]2S1
InChIInChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyOJEOXDLLIADRBL-BIIVOSGPSA-N
MW189.35 g/mol
LogP2.58
Rot. Bonds

About (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (PubChem CID 71587434) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.

Molecular Properties

Compound Name(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
PubChem CID71587434
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC Name(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESC[C@H]1S[C@@H](C)N2CCC[C@H]2S1
InChIInChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyOJEOXDLLIADRBL-BIIVOSGPSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The IUPAC name of (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (CID 71587434) is (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.
What is the SMILES notation for (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The canonical SMILES for (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is C[C@H]1S[C@@H](C)N2CCC[C@H]2S1.
What is the InChIKey of (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The InChIKey is OJEOXDLLIADRBL-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
(2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine has a molecular weight of 189.35 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,8aR)-2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is sourced from PubChem (CID 71587434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).