N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate

C13H33NO4S — CID 170639464

IUPACN-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate
SMILESCC(C)CCCOCCOCCNS(=O)C(C)C.O.[H][H]
InChIInChI=1S/C13H29NO3S.H2O.H2/c1-12(2)6-5-8-16-10-11-17-9-7-14-18(15)13(3)4;;/h12-14H,5-11H2,1-4H3;1H2;1H
InChIKeyOVNFLWDNUKMKET-UHFFFAOYSA-N
MW299.48 g/mol
LogP1.54
Rot. Bonds12

About N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate

N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate (PubChem CID 170639464) has the molecular formula C13H33NO4S and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate.

Molecular Properties

Compound NameN-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate
PubChem CID170639464
Molecular FormulaC13H33NO4S
Molecular Weight299.48 g/mol
Exact Mass299.21
IUPAC NameN-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate
SMILESCC(C)CCCOCCOCCNS(=O)C(C)C.O.[H][H]
InChIInChI=1S/C13H29NO3S.H2O.H2/c1-12(2)6-5-8-16-10-11-17-9-7-14-18(15)13(3)4;;/h12-14H,5-11H2,1-4H3;1H2;1H
InChIKeyOVNFLWDNUKMKET-UHFFFAOYSA-N
XLogP1.54
TPSA79.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate?
The IUPAC name of N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate (CID 170639464) is N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate.
What is the SMILES notation for N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate?
The canonical SMILES for N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate is CC(C)CCCOCCOCCNS(=O)C(C)C.O.[H][H].
What is the InChIKey of N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate?
The InChIKey is OVNFLWDNUKMKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S.H2O.H2/c1-12(2)6-5-8-16-10-11-17-9-7-14-18(15)13(3)4;;/h12-14H,5-11H2,1-4H3;1H2;1H.
What are the key properties of N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate?
N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate has a molecular weight of 299.48 g/mol, XLogP of 1.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propane-2-sulfinamide;molecular hydrogen;hydrate is sourced from PubChem (CID 170639464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).