N,N-dimethyl-4-phenylsulfanylbutanamide

C12H17NOS — CID 13123143

IUPACN,N-dimethyl-4-phenylsulfanylbutanamide
SMILESCN(C)C(=O)CCCSc1ccccc1
InChIInChI=1S/C12H17NOS/c1-13(2)12(14)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyZVMSQBLBXSQMKX-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.65
Rot. Bonds5

About N,N-dimethyl-4-phenylsulfanylbutanamide

N,N-dimethyl-4-phenylsulfanylbutanamide (PubChem CID 13123143) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N,N-dimethyl-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-phenylsulfanylbutanamide
PubChem CID13123143
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN,N-dimethyl-4-phenylsulfanylbutanamide
SMILESCN(C)C(=O)CCCSc1ccccc1
InChIInChI=1S/C12H17NOS/c1-13(2)12(14)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
InChIKeyZVMSQBLBXSQMKX-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
4-[3-(1-hydroxyethyl)phenyl]sulfanyl-N,N-dimethylbutanamide
CID 64667036
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
N-benzhydryl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233995
4-[4-(dimethylamino)-4-oxobutyl]sulfanylpyridine-2-carboxylic acid
CID 79554139
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
11-phenylsulfanylundecanoic acid
CID 4109674
N-cyclobutyl-N-(2-hydroxyethyl)-4-phenylsulfanylbutanamide
CID 102684582
2-[cyclopropylmethyl(4-phenylsulfanylbutanoyl)amino]acetic acid
CID 43655413
N-[(2-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46234490

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-phenylsulfanylbutanamide?
The IUPAC name of N,N-dimethyl-4-phenylsulfanylbutanamide (CID 13123143) is N,N-dimethyl-4-phenylsulfanylbutanamide.
What is the SMILES notation for N,N-dimethyl-4-phenylsulfanylbutanamide?
The canonical SMILES for N,N-dimethyl-4-phenylsulfanylbutanamide is CN(C)C(=O)CCCSc1ccccc1.
What is the InChIKey of N,N-dimethyl-4-phenylsulfanylbutanamide?
The InChIKey is ZVMSQBLBXSQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-13(2)12(14)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3.
What are the key properties of N,N-dimethyl-4-phenylsulfanylbutanamide?
N,N-dimethyl-4-phenylsulfanylbutanamide has a molecular weight of 223.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-phenylsulfanylbutanamide is sourced from PubChem (CID 13123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).