ethyl 2-(thian-2-ylmethylamino)butanoate

C12H23NO2S — CID 80601085

IUPACethyl 2-(thian-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCC1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-3-11(12(14)15-4-2)13-9-10-7-5-6-8-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCGTFBGSEBUCGHD-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-(thian-2-ylmethylamino)butanoate

ethyl 2-(thian-2-ylmethylamino)butanoate (PubChem CID 80601085) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 2-(thian-2-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(thian-2-ylmethylamino)butanoate
PubChem CID80601085
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-(thian-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CC)NCC1CCCCS1
InChIInChI=1S/C12H23NO2S/c1-3-11(12(14)15-4-2)13-9-10-7-5-6-8-16-10/h10-11,13H,3-9H2,1-2H3
InChIKeyCGTFBGSEBUCGHD-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
ethyl 2-[(2-hydroxycyclohexyl)methylamino]butanoate
CID 64913476
ethyl 3,3-dimethyl-2-(thian-2-ylmethylcarbamoyl)butanoate
CID 116538199
methyl 2-methyl-3-(thian-2-ylmethylamino)butanoate
CID 80600200
ethyl 2-(oxan-4-ylmethylamino)butanoate
CID 64670157
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
ethyl 2-[(2-cyclopropyl-2-hydroxyethyl)amino]butanoate
CID 64668765
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(2S)-thiolan-2-yl]propanoate
CID 70220162
N-cyclopropyl-2-(thian-2-ylmethylamino)propanamide
CID 80599814
3-(thian-2-ylmethylamino)butan-2-ol
CID 80600593
(2R)-2-N-(thian-2-ylmethyl)propane-1,2-diamine
CID 104867949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thian-2-ylmethylamino)butanoate?
The IUPAC name of ethyl 2-(thian-2-ylmethylamino)butanoate (CID 80601085) is ethyl 2-(thian-2-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 2-(thian-2-ylmethylamino)butanoate?
The canonical SMILES for ethyl 2-(thian-2-ylmethylamino)butanoate is CCOC(=O)C(CC)NCC1CCCCS1.
What is the InChIKey of ethyl 2-(thian-2-ylmethylamino)butanoate?
The InChIKey is CGTFBGSEBUCGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-11(12(14)15-4-2)13-9-10-7-5-6-8-16-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(thian-2-ylmethylamino)butanoate?
ethyl 2-(thian-2-ylmethylamino)butanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thian-2-ylmethylamino)butanoate is sourced from PubChem (CID 80601085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).