6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid

C9H17NO3S — CID 58195803

IUPAC6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
SMILESCNC(=O)CSCCCCCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-10-8(11)7-14-6-4-2-3-5-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeySEPKWUSKKFHYCY-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds8

About 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid

6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid (PubChem CID 58195803) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
PubChem CID58195803
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
SMILESCNC(=O)CSCCCCCC(=O)O
InChIInChI=1S/C9H17NO3S/c1-10-8(11)7-14-6-4-2-3-5-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeySEPKWUSKKFHYCY-UHFFFAOYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
6-octadecylsulfanylhexanoic acid
CID 21260175
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylpentanoic acid
CID 117097930
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylhexanoic acid
CID 117098014

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid?
The IUPAC name of 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid (CID 58195803) is 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid is CNC(=O)CSCCCCCC(=O)O.
What is the InChIKey of 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid?
The InChIKey is SEPKWUSKKFHYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-10-8(11)7-14-6-4-2-3-5-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid?
6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid is sourced from PubChem (CID 58195803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).