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

C11H21NS2 — CID 529069

IUPAC4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESCC(C)CC1SC(C)N2CCCC2S1
InChIInChI=1S/C11H21NS2/c1-8(2)7-11-13-9(3)12-6-4-5-10(12)14-11/h8-11H,4-7H2,1-3H3
InChIKeyKQKAMJHDZLMOPY-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.61
Rot. Bonds2

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

4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (PubChem CID 529069) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
PubChem CID529069
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESCC(C)CC1SC(C)N2CCCC2S1
InChIInChI=1S/C11H21NS2/c1-8(2)7-11-13-9(3)12-6-4-5-10(12)14-11/h8-11H,4-7H2,1-3H3
InChIKeyKQKAMJHDZLMOPY-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The IUPAC name of 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (CID 529069) is 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.
What is the SMILES notation for 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The canonical SMILES for 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is CC(C)CC1SC(C)N2CCCC2S1.
What is the InChIKey of 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The InChIKey is KQKAMJHDZLMOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-8(2)7-11-13-9(3)12-6-4-5-10(12)14-11/h8-11H,4-7H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine has a molecular weight of 231.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is sourced from PubChem (CID 529069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).