methyl 2-(thian-4-ylmethylamino)hexanoate

C13H25NO2S — CID 103868467

IUPACmethyl 2-(thian-4-ylmethylamino)hexanoate
SMILESCCCCC(NCC1CCSCC1)C(=O)OC
InChIInChI=1S/C13H25NO2S/c1-3-4-5-12(13(15)16-2)14-10-11-6-8-17-9-7-11/h11-12,14H,3-10H2,1-2H3
InChIKeyBGPZMTIVXLWQSB-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.45
Rot. Bonds7

About methyl 2-(thian-4-ylmethylamino)hexanoate

methyl 2-(thian-4-ylmethylamino)hexanoate (PubChem CID 103868467) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 2-(thian-4-ylmethylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(thian-4-ylmethylamino)hexanoate
PubChem CID103868467
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-(thian-4-ylmethylamino)hexanoate
SMILESCCCCC(NCC1CCSCC1)C(=O)OC
InChIInChI=1S/C13H25NO2S/c1-3-4-5-12(13(15)16-2)14-10-11-6-8-17-9-7-11/h11-12,14H,3-10H2,1-2H3
InChIKeyBGPZMTIVXLWQSB-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thian-4-ylmethylamino)hexanoic acid
CID 103264318
methyl 2-(oxolan-3-ylmethylamino)hexanoate
CID 103868431
methyl 2-[(2-methylcyclopropyl)methylamino]hexanoate
CID 103096963
methyl 2-[(2-hydroxycyclopentyl)methylamino]hexanoate
CID 103255155
methyl 2-[(2-hydroxycyclohexyl)methylamino]hexanoate
CID 103254108
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350
methyl (2R)-2-(cyclopropylmethylamino)butanoate
CID 67121985
methyl 2-[2-[cyclopropyl(ethyl)amino]ethylamino]hexanoate
CID 114133037
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate
CID 103089350
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-4-ylmethylamino)hexanoate?
The IUPAC name of methyl 2-(thian-4-ylmethylamino)hexanoate (CID 103868467) is methyl 2-(thian-4-ylmethylamino)hexanoate.
What is the SMILES notation for methyl 2-(thian-4-ylmethylamino)hexanoate?
The canonical SMILES for methyl 2-(thian-4-ylmethylamino)hexanoate is CCCCC(NCC1CCSCC1)C(=O)OC.
What is the InChIKey of methyl 2-(thian-4-ylmethylamino)hexanoate?
The InChIKey is BGPZMTIVXLWQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-4-5-12(13(15)16-2)14-10-11-6-8-17-9-7-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of methyl 2-(thian-4-ylmethylamino)hexanoate?
methyl 2-(thian-4-ylmethylamino)hexanoate has a molecular weight of 259.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-4-ylmethylamino)hexanoate is sourced from PubChem (CID 103868467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).