[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol

C14H21NO3S — CID 115338515

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C14H21NO3S/c1-10-3-4-12(11(2)7-10)13(16)14(8-15)5-6-19(17,18)9-14/h3-4,7,13,16H,5-6,8-9,15H2,1-2H3
InChIKeyUBONMLCDEMQVJJ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.10
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol (PubChem CID 115338515) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol
PubChem CID115338515
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C14H21NO3S/c1-10-3-4-12(11(2)7-10)13(16)14(8-15)5-6-19(17,18)9-14/h3-4,7,13,16H,5-6,8-9,15H2,1-2H3
InChIKeyUBONMLCDEMQVJJ-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 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 ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
CID 115338512
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
CID 115338540
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
CID 113290093
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol
CID 113290080
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol
CID 115338541
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol
CID 106534500
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(furan-3-yl)methanol
CID 115338536
[1-(aminomethyl)cyclooctyl]-(4-fluoro-2-methylphenyl)methanol
CID 80603622
2-amino-1-(2,4-dimethylphenyl)ethanol;hydrochloride
CID 137346924
1-[1-(aminomethyl)cyclobutyl]-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 116958764
3-(2,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63162720
[1-(aminomethyl)-3-methylcyclopentyl]-(2,5-dimethylphenyl)methanol
CID 79138249

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol (CID 115338515) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol is Cc1ccc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol?
The InChIKey is UBONMLCDEMQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-3-4-12(11(2)7-10)13(16)14(8-15)5-6-19(17,18)9-14/h3-4,7,13,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol has a molecular weight of 283.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol is sourced from PubChem (CID 115338515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).