2-(methylamino)-5-sulfanylidenehexanoic acid

C7H13NO2S — CID 58234757

IUPAC2-(methylamino)-5-sulfanylidenehexanoic acid
SMILESCNC(CCC(C)=S)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-5(11)3-4-6(8-2)7(9)10/h6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyKXUYKOWSJUYZOU-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.83
Rot. Bonds5

About 2-(methylamino)-5-sulfanylidenehexanoic acid

2-(methylamino)-5-sulfanylidenehexanoic acid (PubChem CID 58234757) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(methylamino)-5-sulfanylidenehexanoic acid.

Molecular Properties

Compound Name2-(methylamino)-5-sulfanylidenehexanoic acid
PubChem CID58234757
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(methylamino)-5-sulfanylidenehexanoic acid
SMILESCNC(CCC(C)=S)C(=O)O
InChIInChI=1S/C7H13NO2S/c1-5(11)3-4-6(8-2)7(9)10/h6,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyKXUYKOWSJUYZOU-UHFFFAOYSA-N
XLogP0.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672
(2R)-2-(methylamino)pentanoic acid
CID 15677248
2-hydroxyacetaldehyde;2-(methylamino)pentanedioic acid
CID 143106959
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
5-(1,3-dihydroxypropan-2-ylamino)-2-(methylamino)-5-oxopentanoic acid
CID 153357969
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
5-amino-2-(methylamino)hexanoic acid
CID 139342913
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
4-hydroperoxy-2-(methylamino)butanoic acid
CID 59881531
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
CID 167175161

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-sulfanylidenehexanoic acid?
The IUPAC name of 2-(methylamino)-5-sulfanylidenehexanoic acid (CID 58234757) is 2-(methylamino)-5-sulfanylidenehexanoic acid.
What is the SMILES notation for 2-(methylamino)-5-sulfanylidenehexanoic acid?
The canonical SMILES for 2-(methylamino)-5-sulfanylidenehexanoic acid is CNC(CCC(C)=S)C(=O)O.
What is the InChIKey of 2-(methylamino)-5-sulfanylidenehexanoic acid?
The InChIKey is KXUYKOWSJUYZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(11)3-4-6(8-2)7(9)10/h6,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(methylamino)-5-sulfanylidenehexanoic acid?
2-(methylamino)-5-sulfanylidenehexanoic acid has a molecular weight of 175.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-sulfanylidenehexanoic acid is sourced from PubChem (CID 58234757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).