2,2-dimethyl-1-(thian-3-yl)pyrrolidine

C11H21NS — CID 130666702

IUPAC2,2-dimethyl-1-(thian-3-yl)pyrrolidine
SMILESCC1(C)CCCN1C1CCCSC1
InChIInChI=1S/C11H21NS/c1-11(2)6-4-7-12(11)10-5-3-8-13-9-10/h10H,3-9H2,1-2H3
InChIKeyXLYJCHWNMJOHHZ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.76
Rot. Bonds1

About 2,2-dimethyl-1-(thian-3-yl)pyrrolidine

2,2-dimethyl-1-(thian-3-yl)pyrrolidine (PubChem CID 130666702) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(thian-3-yl)pyrrolidine.

Molecular Properties

Compound Name2,2-dimethyl-1-(thian-3-yl)pyrrolidine
PubChem CID130666702
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2,2-dimethyl-1-(thian-3-yl)pyrrolidine
SMILESCC1(C)CCCN1C1CCCSC1
InChIInChI=1S/C11H21NS/c1-11(2)6-4-7-12(11)10-5-3-8-13-9-10/h10H,3-9H2,1-2H3
InChIKeyXLYJCHWNMJOHHZ-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(thian-3-yl)pyrrolidine?
The IUPAC name of 2,2-dimethyl-1-(thian-3-yl)pyrrolidine (CID 130666702) is 2,2-dimethyl-1-(thian-3-yl)pyrrolidine.
What is the SMILES notation for 2,2-dimethyl-1-(thian-3-yl)pyrrolidine?
The canonical SMILES for 2,2-dimethyl-1-(thian-3-yl)pyrrolidine is CC1(C)CCCN1C1CCCSC1.
What is the InChIKey of 2,2-dimethyl-1-(thian-3-yl)pyrrolidine?
The InChIKey is XLYJCHWNMJOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-11(2)6-4-7-12(11)10-5-3-8-13-9-10/h10H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(thian-3-yl)pyrrolidine?
2,2-dimethyl-1-(thian-3-yl)pyrrolidine has a molecular weight of 199.36 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(thian-3-yl)pyrrolidine is sourced from PubChem (CID 130666702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).