4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide

C13H17NO2S — CID 66355142

IUPAC4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1cccc(C=O)c1
InChIInChI=1S/C13H17NO2S/c1-14(2)13(16)7-4-8-17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyFPRVSGSMBKDKMR-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.46
Rot. Bonds6

About 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide

4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide (PubChem CID 66355142) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
PubChem CID66355142
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1cccc(C=O)c1
InChIInChI=1S/C13H17NO2S/c1-14(2)13(16)7-4-8-17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyFPRVSGSMBKDKMR-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
CID 64667036
3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
N-cyclopropyl-2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66354915
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66356193
N-cyclopropyl-N-ethyl-2-(3-formylphenyl)sulfanylacetamide
CID 66355572
3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
CID 116627059

Frequently Asked Questions

What is the IUPAC name of 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide?
The IUPAC name of 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide (CID 66355142) is 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide?
The canonical SMILES for 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide is CN(C)C(=O)CCCSc1cccc(C=O)c1.
What is the InChIKey of 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide?
The InChIKey is FPRVSGSMBKDKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14(2)13(16)7-4-8-17-12-6-3-5-11(9-12)10-15/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide?
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide has a molecular weight of 251.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide is sourced from PubChem (CID 66355142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).