[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol

C15H23NO3S — CID 115338512

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H23NO3S/c1-10-6-11(2)13(12(3)7-10)14(17)15(8-16)4-5-20(18,19)9-15/h6-7,14,17H,4-5,8-9,16H2,1-3H3
InChIKeyZQOLHTLWRNVCQX-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.41
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol (PubChem CID 115338512) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
PubChem CID115338512
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H23NO3S/c1-10-6-11(2)13(12(3)7-10)14(17)15(8-16)4-5-20(18,19)9-15/h6-7,14,17H,4-5,8-9,16H2,1-3H3
InChIKeyZQOLHTLWRNVCQX-UHFFFAOYSA-N
XLogP1.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
CID 115338540
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol
CID 115338515
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(2,4,6-trimethylphenyl)methanol
CID 79123649
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
CID 113290093
[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
[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]-(7-chloro-1,3-benzodioxol-5-yl)methanol
CID 115338494
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
CID 79137995
1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80610344
3-(2,4-dimethylphenyl)-1,1-dioxothiolan-3-ol
CID 63162720

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol (CID 115338512) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol is Cc1cc(C)c(C(O)C2(CN)CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol?
The InChIKey is ZQOLHTLWRNVCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10-6-11(2)13(12(3)7-10)14(17)15(8-16)4-5-20(18,19)9-15/h6-7,14,17H,4-5,8-9,16H2,1-3H3.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol has a molecular weight of 297.42 g/mol, XLogP of 1.41, 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]-(2,4,6-trimethylphenyl)methanol is sourced from PubChem (CID 115338512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).