2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid

C10H17NO4S — CID 103255038

IUPAC2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h5-6,8-9,11H,2-4,7H2,1H3,(H,12,13)
InChIKeyFWLXPPYPRMHHGL-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.53
Rot. Bonds6

About 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid (PubChem CID 103255038) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid
PubChem CID103255038
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid
SMILESCCCCC(NC1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h5-6,8-9,11H,2-4,7H2,1H3,(H,12,13)
InChIKeyFWLXPPYPRMHHGL-UHFFFAOYSA-N
XLogP0.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)heptanoic acid
CID 43754511
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(dithiolan-3-ylamino)hexanoic acid
CID 175582082
2-(spiro[3.5]nonan-2-ylamino)hexanoic acid
CID 122124242
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
2-(cyclohexylamino)heptanoic acid
CID 60998800
2-[(2,2-dimethylcyclopentyl)amino]hexanoic acid
CID 103256663
2-[[2-(hydroxymethyl)cyclopentyl]amino]hexanoic acid
CID 106362432
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694979
(2S)-2-(cyclopent-3-ene-1-carbonylamino)hexanoic acid
CID 107144689
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
(2S)-2-hydrazinylheptanoic acid
CID 118266927

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid (CID 103255038) is 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid is CCCCC(NC1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid?
The InChIKey is FWLXPPYPRMHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-2-3-4-9(10(12)13)11-8-5-6-16(14,15)7-8/h5-6,8-9,11H,2-4,7H2,1H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid?
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]hexanoic acid is sourced from PubChem (CID 103255038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).