N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide

C13H25NO3S — CID 106306241

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)NCCSCCCO)C1C
InChIInChI=1S/C13H25NO3S/c1-9-10(2)17-11(3)12(9)13(16)14-5-8-18-7-4-6-15/h9-12,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyKRTRFQYOUSUCHE-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.28
Rot. Bonds7

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide (PubChem CID 106306241) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide
PubChem CID106306241
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide
SMILESCC1OC(C)C(C(=O)NCCSCCCO)C1C
InChIInChI=1S/C13H25NO3S/c1-9-10(2)17-11(3)12(9)13(16)14-5-8-18-7-4-6-15/h9-12,15H,4-8H2,1-3H3,(H,14,16)
InChIKeyKRTRFQYOUSUCHE-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide (CID 106306241) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide is CC1OC(C)C(C(=O)NCCSCCCO)C1C.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide?
The InChIKey is KRTRFQYOUSUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9-10(2)17-11(3)12(9)13(16)14-5-8-18-7-4-6-15/h9-12,15H,4-8H2,1-3H3,(H,14,16).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide has a molecular weight of 275.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2,4,5-trimethyloxolane-3-carboxamide is sourced from PubChem (CID 106306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).