1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone

C12H22N2OS — CID 80600916

IUPAC1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
SMILESO=C(CNCC1CCCCS1)N1CCCC1
InChIInChI=1S/C12H22N2OS/c15-12(14-6-2-3-7-14)10-13-9-11-5-1-4-8-16-11/h11,13H,1-10H2
InChIKeyDAUXJHASLYLUKX-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.48
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone

1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone (PubChem CID 80600916) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
PubChem CID80600916
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
SMILESO=C(CNCC1CCCCS1)N1CCCC1
InChIInChI=1S/C12H22N2OS/c15-12(14-6-2-3-7-14)10-13-9-11-5-1-4-8-16-11/h11,13H,1-10H2
InChIKeyDAUXJHASLYLUKX-UHFFFAOYSA-N
XLogP1.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
1-pyrrolidin-1-yl-2-(thiolan-3-ylmethylamino)ethanone
CID 107132382
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
N-cyclohexyl-2-(thiolan-2-ylmethylamino)acetamide
CID 80584523
N-(2,6-dichlorophenyl)-2-(thian-2-ylmethylamino)acetamide
CID 80600328
1-(azepan-1-yl)-2-[(4-hydroxycyclohexyl)methylamino]ethanone
CID 106133822
2-amino-3-(thian-2-ylmethylamino)propanoic acid
CID 80612859
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-(oxan-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 54948766
tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103759699

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone (CID 80600916) is 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone is O=C(CNCC1CCCCS1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone?
The InChIKey is DAUXJHASLYLUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c15-12(14-6-2-3-7-14)10-13-9-11-5-1-4-8-16-11/h11,13H,1-10H2.
What are the key properties of 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone?
1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone has a molecular weight of 242.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone is sourced from PubChem (CID 80600916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).