4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol

C14H21NO3S — CID 82981785

IUPAC4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
SMILESCCC(c1ccc(O)cc1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-3-14(11-4-6-13(16)7-5-11)15(2)12-8-9-19(17,18)10-12/h4-7,12,14,16H,3,8-10H2,1-2H3
InChIKeyKCXKGWYSELXTRS-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.96
Rot. Bonds4

About 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol

4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol (PubChem CID 82981785) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
PubChem CID82981785
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol
SMILESCCC(c1ccc(O)cc1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-3-14(11-4-6-13(16)7-5-11)15(2)12-8-9-19(17,18)10-12/h4-7,12,14,16H,3,8-10H2,1-2H3
InChIKeyKCXKGWYSELXTRS-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
CID 82981552
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76915656
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571747
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol?
The IUPAC name of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol (CID 82981785) is 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol.
What is the SMILES notation for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol?
The canonical SMILES for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol is CCC(c1ccc(O)cc1)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol?
The InChIKey is KCXKGWYSELXTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-14(11-4-6-13(16)7-5-11)15(2)12-8-9-19(17,18)10-12/h4-7,12,14,16H,3,8-10H2,1-2H3.
What are the key properties of 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol?
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol has a molecular weight of 283.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]propyl]phenol is sourced from PubChem (CID 82981785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).