N,N-diethyl-4-phenoxy-4-sulfanylbutanamide

C14H21NO2S — CID 90973508

IUPACN,N-diethyl-4-phenoxy-4-sulfanylbutanamide
SMILESCCN(CC)C(=O)CCC(S)Oc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-3-15(4-2)13(16)10-11-14(18)17-12-8-6-5-7-9-12/h5-9,14,18H,3-4,10-11H2,1-2H3
InChIKeyJKCHBNNMMKSZRP-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.97
Rot. Bonds7

About N,N-diethyl-4-phenoxy-4-sulfanylbutanamide

N,N-diethyl-4-phenoxy-4-sulfanylbutanamide (PubChem CID 90973508) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N,N-diethyl-4-phenoxy-4-sulfanylbutanamide.

Molecular Properties

Compound NameN,N-diethyl-4-phenoxy-4-sulfanylbutanamide
PubChem CID90973508
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN,N-diethyl-4-phenoxy-4-sulfanylbutanamide
SMILESCCN(CC)C(=O)CCC(S)Oc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-3-15(4-2)13(16)10-11-14(18)17-12-8-6-5-7-9-12/h5-9,14,18H,3-4,10-11H2,1-2H3
InChIKeyJKCHBNNMMKSZRP-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-phenoxypentane-1-thiol
CID 134536551
N,N-diethyl-4-oxo-4-phenylbutanamide
CID 10399096
4-amino-N-(2-ethoxyethyl)-N-ethyl-4-phenylbutanamide
CID 63691274
N-[4-(diethylamino)-4-oxo-1-phenylbutyl]benzamide
CID 101474890
N,N-diethyl-3-(N-phenylanilino)propanamide
CID 3040700
4-phenoxyhexanoic acid
CID 166708960
N,N-diethyl-3-(N-methylsulfonyl-2-phenoxyanilino)propanamide
CID 113146440
2-[(4-amino-4-phenylbutanoyl)-ethylamino]acetic acid
CID 63324134
N-butyl-N-ethyl-2-phenoxypropanamide
CID 2915016
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
N,N-diethyl-2-[2-oxo-2-(N-phenylanilino)ethoxy]acetamide
CID 51362044
N-ethyl-4-phenoxy-N-prop-2-enylbutanamide
CID 84558793

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-phenoxy-4-sulfanylbutanamide?
The IUPAC name of N,N-diethyl-4-phenoxy-4-sulfanylbutanamide (CID 90973508) is N,N-diethyl-4-phenoxy-4-sulfanylbutanamide.
What is the SMILES notation for N,N-diethyl-4-phenoxy-4-sulfanylbutanamide?
The canonical SMILES for N,N-diethyl-4-phenoxy-4-sulfanylbutanamide is CCN(CC)C(=O)CCC(S)Oc1ccccc1.
What is the InChIKey of N,N-diethyl-4-phenoxy-4-sulfanylbutanamide?
The InChIKey is JKCHBNNMMKSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-15(4-2)13(16)10-11-14(18)17-12-8-6-5-7-9-12/h5-9,14,18H,3-4,10-11H2,1-2H3.
What are the key properties of N,N-diethyl-4-phenoxy-4-sulfanylbutanamide?
N,N-diethyl-4-phenoxy-4-sulfanylbutanamide has a molecular weight of 267.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-phenoxy-4-sulfanylbutanamide is sourced from PubChem (CID 90973508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).