5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate

C12H25NO3S — CID 174268670

IUPAC5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate
SMILESCSCC(C)C(=O)OCCCCCNCCO
InChIInChI=1S/C12H25NO3S/c1-11(10-17-2)12(15)16-9-5-3-4-6-13-7-8-14/h11,13-14H,3-10H2,1-2H3
InChIKeyIYXGXBYWHFHKSI-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.28
Rot. Bonds11

About 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate

5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate (PubChem CID 174268670) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate
PubChem CID174268670
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate
SMILESCSCC(C)C(=O)OCCCCCNCCO
InChIInChI=1S/C12H25NO3S/c1-11(10-17-2)12(15)16-9-5-3-4-6-13-7-8-14/h11,13-14H,3-10H2,1-2H3
InChIKeyIYXGXBYWHFHKSI-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
2-(8-prop-1-en-2-yloxyoctylamino)ethanol
CID 177029653
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
CID 173329449
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
CID 170743269
decyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551178
2-(6-methylheptylamino)ethanol
CID 23342125

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate?
The IUPAC name of 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate (CID 174268670) is 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate.
What is the SMILES notation for 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate?
The canonical SMILES for 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCCCCNCCO.
What is the InChIKey of 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate?
The InChIKey is IYXGXBYWHFHKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(10-17-2)12(15)16-9-5-3-4-6-13-7-8-14/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate?
5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 263.40 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylamino)pentyl 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 174268670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).