2-(thian-4-ylmethylamino)hexanoic acid

C12H23NO2S — CID 103264318

IUPAC2-(thian-4-ylmethylamino)hexanoic acid
SMILESCCCCC(NCC1CCSCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-3-4-11(12(14)15)13-9-10-5-7-16-8-6-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyUXUTYEITYOAVDX-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.36
Rot. Bonds7

About 2-(thian-4-ylmethylamino)hexanoic acid

2-(thian-4-ylmethylamino)hexanoic acid (PubChem CID 103264318) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(thian-4-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name2-(thian-4-ylmethylamino)hexanoic acid
PubChem CID103264318
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(thian-4-ylmethylamino)hexanoic acid
SMILESCCCCC(NCC1CCSCC1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-2-3-4-11(12(14)15)13-9-10-5-7-16-8-6-10/h10-11,13H,2-9H2,1H3,(H,14,15)
InChIKeyUXUTYEITYOAVDX-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(thian-4-ylmethylamino)hexanoate
CID 103868467
2-(thiolan-3-ylmethylamino)butanoic acid
CID 107295403
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
2-(2-thiomorpholin-4-ylethylamino)hexanoic acid
CID 106326003
2-(2-cyclohexylethylamino)hexanoic acid
CID 103240091
2-(dithiolan-3-ylamino)hexanoic acid
CID 175582082
2-[(1-methylpyrrolidin-2-yl)methylamino]hexanoic acid
CID 106020216
2-(oxan-2-ylmethylamino)hexanoic acid
CID 103243520
2-(dicyclopropylmethylcarbamoylamino)hexanoic acid
CID 61480513
2-[(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 103231211
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695

Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethylamino)hexanoic acid?
The IUPAC name of 2-(thian-4-ylmethylamino)hexanoic acid (CID 103264318) is 2-(thian-4-ylmethylamino)hexanoic acid.
What is the SMILES notation for 2-(thian-4-ylmethylamino)hexanoic acid?
The canonical SMILES for 2-(thian-4-ylmethylamino)hexanoic acid is CCCCC(NCC1CCSCC1)C(=O)O.
What is the InChIKey of 2-(thian-4-ylmethylamino)hexanoic acid?
The InChIKey is UXUTYEITYOAVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-3-4-11(12(14)15)13-9-10-5-7-16-8-6-10/h10-11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-(thian-4-ylmethylamino)hexanoic acid?
2-(thian-4-ylmethylamino)hexanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethylamino)hexanoic acid is sourced from PubChem (CID 103264318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).