2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione

C11H17NS2 — CID 3492195

IUPAC2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione
SMILESCC1(C)CC(N2CCCC2)=CC(=S)S1
InChIInChI=1S/C11H17NS2/c1-11(2)8-9(7-10(13)14-11)12-5-3-4-6-12/h7H,3-6,8H2,1-2H3
InChIKeyOULRVOVFRVXPFJ-UHFFFAOYSA-N
MW227.40 g/mol
LogP3.21
Rot. Bonds1

About 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione

2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione (PubChem CID 3492195) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione.

Molecular Properties

Compound Name2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione
PubChem CID3492195
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione
SMILESCC1(C)CC(N2CCCC2)=CC(=S)S1
InChIInChI=1S/C11H17NS2/c1-11(2)8-9(7-10(13)14-11)12-5-3-4-6-12/h7H,3-6,8H2,1-2H3
InChIKeyOULRVOVFRVXPFJ-UHFFFAOYSA-N
XLogP3.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-piperidin-1-yl-3H-thiopyran-6-thione
CID 2820351
4-(dimethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
CID 12661897
2-Propan-2-yl-4-pyrrolidin-1-yl-2,3-dihydrothiopyran-6-thione
CID 24100372
4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
CID 12661898

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione?
The IUPAC name of 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione (CID 3492195) is 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione.
What is the SMILES notation for 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione?
The canonical SMILES for 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione is CC1(C)CC(N2CCCC2)=CC(=S)S1.
What is the InChIKey of 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione?
The InChIKey is OULRVOVFRVXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-11(2)8-9(7-10(13)14-11)12-5-3-4-6-12/h7H,3-6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione?
2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione has a molecular weight of 227.40 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pyrrolidin-1-yl-3H-thiopyran-6-thione is sourced from PubChem (CID 3492195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).