1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine

C10H17NS2 — CID 134850556

IUPAC1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine
SMILESCC1(C)SC=C(N2CCCC2)CS1
InChIInChI=1S/C10H17NS2/c1-10(2)12-7-9(8-13-10)11-5-3-4-6-11/h7H,3-6,8H2,1-2H3
InChIKeyOLBKAGJHTNTOLZ-UHFFFAOYSA-N
MW215.39 g/mol
LogP3.14
Rot. Bonds1

About 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine

1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine (PubChem CID 134850556) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine
PubChem CID134850556
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Name1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine
SMILESCC1(C)SC=C(N2CCCC2)CS1
InChIInChI=1S/C10H17NS2/c1-10(2)12-7-9(8-13-10)11-5-3-4-6-11/h7H,3-6,8H2,1-2H3
InChIKeyOLBKAGJHTNTOLZ-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-5,5-dimethyl-3-prop-1-en-2-yl-1,3-thiazolidine
CID 167116826
3-Methyl-1-(3-methylsulfanylprop-1-en-2-yl)pyrrolidine
CID 143862215
1-Methyl-2-methylidene-4-propan-2-ylsulfanylpyrrolidine
CID 158870134

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine?
The IUPAC name of 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine (CID 134850556) is 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine.
What is the SMILES notation for 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine?
The canonical SMILES for 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine is CC1(C)SC=C(N2CCCC2)CS1.
What is the InChIKey of 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine?
The InChIKey is OLBKAGJHTNTOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-10(2)12-7-9(8-13-10)11-5-3-4-6-11/h7H,3-6,8H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine?
1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine has a molecular weight of 215.39 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4H-1,3-dithiin-5-yl)pyrrolidine is sourced from PubChem (CID 134850556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).