4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide

C14H21NO2S — CID 64667036

IUPAC4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
SMILESCC(O)c1cccc(SCCCC(=O)N(C)C)c1
InChIInChI=1S/C14H21NO2S/c1-11(16)12-6-4-7-13(10-12)18-9-5-8-14(17)15(2)3/h4,6-7,10-11,16H,5,8-9H2,1-3H3
InChIKeyMKZDTKUOSHMLEX-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.70
Rot. Bonds6

About 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide

4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide (PubChem CID 64667036) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
PubChem CID64667036
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
SMILESCC(O)c1cccc(SCCCC(=O)N(C)C)c1
InChIInChI=1S/C14H21NO2S/c1-11(16)12-6-4-7-13(10-12)18-9-5-8-14(17)15(2)3/h4,6-7,10-11,16H,5,8-9H2,1-3H3
InChIKeyMKZDTKUOSHMLEX-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.70
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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Related Compounds

N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
N,N-diethyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665943
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 64665108
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
N,N-dimethyl-4-[1-(3-methylphenyl)ethylsulfinyl]butanamide
CID 75380074

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide?
The IUPAC name of 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide (CID 64667036) is 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide?
The canonical SMILES for 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide is CC(O)c1cccc(SCCCC(=O)N(C)C)c1.
What is the InChIKey of 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide?
The InChIKey is MKZDTKUOSHMLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(16)12-6-4-7-13(10-12)18-9-5-8-14(17)15(2)3/h4,6-7,10-11,16H,5,8-9H2,1-3H3.
What are the key properties of 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide?
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide has a molecular weight of 267.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide is sourced from PubChem (CID 64667036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).