2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

C12H20N2S2 — CID 104928731

IUPAC2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCCC(C)SCc1nc([C@@H]2CCCN2)cs1
InChIInChI=1S/C12H20N2S2/c1-3-9(2)15-8-12-14-11(7-16-12)10-5-4-6-13-10/h7,9-10,13H,3-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeySFDQGBATLFBPST-AXDSSHIGSA-N
MW256.44 g/mol
LogP3.60
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole

2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 104928731) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
PubChem CID104928731
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCCC(C)SCc1nc([C@@H]2CCCN2)cs1
InChIInChI=1S/C12H20N2S2/c1-3-9(2)15-8-12-14-11(7-16-12)10-5-4-6-13-10/h7,9-10,13H,3-6,8H2,1-2H3/t9?,10-/m0/s1
InChIKeySFDQGBATLFBPST-AXDSSHIGSA-N
XLogP3.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853401
2-propyl-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853422
2-(2,2-dimethylpropyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853395
[4-[(2R)-pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanol
CID 104853412
2-(methoxymethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 95430246
2-(cyclopropylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853446
2-(cyclopropylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853410
2-[(4-fluorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456938
2-[(2-chlorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456842
4-[(2S)-pyrrolidin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 104853425
2-propan-2-yl-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 96858276
2-(1-ethoxyethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853403

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole (CID 104928731) is 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is CCC(C)SCc1nc([C@@H]2CCCN2)cs1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is SFDQGBATLFBPST-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-3-9(2)15-8-12-14-11(7-16-12)10-5-4-6-13-10/h7,9-10,13H,3-6,8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole?
2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 256.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 104928731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).