2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol

C14H21NO3S — CID 43615113

IUPAC2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H21NO3S/c1-10-3-4-14(16)13(9-10)11(2)15-12-5-7-19(17,18)8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3
InChIKeyHKMYLKSQYKADJE-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.93
Rot. Bonds3

About 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol

2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol (PubChem CID 43615113) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
PubChem CID43615113
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H21NO3S/c1-10-3-4-14(16)13(9-10)11(2)15-12-5-7-19(17,18)8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3
InChIKeyHKMYLKSQYKADJE-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-ethylcyclohexyl)amino]ethyl]-4-methylphenol
CID 61466696
2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
CID 43190984
4-methyl-2-[1-[(1-methylpiperidin-3-yl)amino]ethyl]phenol
CID 61210661
4-methyl-2-[1-[(3,3,5,5-tetramethylcyclohexyl)amino]ethyl]phenol
CID 103965620
4-methyl-2-[1-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethyl]phenol
CID 62303911
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol
CID 104583138
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
2-[(1S)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050878
2-[(1R)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050879
N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
CID 43511636

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol (CID 43615113) is 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol?
The InChIKey is HKMYLKSQYKADJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-3-4-14(16)13(9-10)11(2)15-12-5-7-19(17,18)8-6-12/h3-4,9,11-12,15-16H,5-8H2,1-2H3.
What are the key properties of 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol?
2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol has a molecular weight of 283.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol is sourced from PubChem (CID 43615113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).