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

C11H21NS2 — CID 529071

IUPAC2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESCCCCC1SC(C)N2CCCC2S1
InChIInChI=1S/C11H21NS2/c1-3-4-7-11-13-9(2)12-8-5-6-10(12)14-11/h9-11H,3-8H2,1-2H3
InChIKeyNCUIAOPINFJUBZ-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.75
Rot. Bonds3

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

2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (PubChem CID 529071) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.

Molecular Properties

Compound Name2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
PubChem CID529071
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
SMILESCCCCC1SC(C)N2CCCC2S1
InChIInChI=1S/C11H21NS2/c1-3-4-7-11-13-9(2)12-8-5-6-10(12)14-11/h9-11H,3-8H2,1-2H3
InChIKeyNCUIAOPINFJUBZ-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The IUPAC name of 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine (CID 529071) is 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine.
What is the SMILES notation for 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The canonical SMILES for 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is CCCCC1SC(C)N2CCCC2S1.
What is the InChIKey of 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
The InChIKey is NCUIAOPINFJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-3-4-7-11-13-9(2)12-8-5-6-10(12)14-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine?
2-butyl-4-methyl-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 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine is sourced from PubChem (CID 529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).