[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol

C14H21NO3S — CID 115338540

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5-7,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyIGBLWSBGVQNJBV-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.10
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol (PubChem CID 115338540) 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]-(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
PubChem CID115338540
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5-7,13,16H,3-4,8-9,15H2,1-2H3
InChIKeyIGBLWSBGVQNJBV-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-difluorophenyl)methanol
CID 106534500
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4-dimethylphenyl)methanol
CID 115338515
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(furan-3-yl)methanol
CID 115338536
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
CID 113290093
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
CID 79137995
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
CID 115338494
[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
1-[(3,5-dimethylphenyl)-hydroxymethyl]cyclohexan-1-ol
CID 103451734
[1-(aminomethyl)cyclopentyl]-(4-methylphenyl)methanol
CID 79137754
(3,5-dimethylphenyl)-(1-ethoxycycloheptyl)methanol
CID 116756160

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol (CID 115338540) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)C2(CN)CCS(=O)(=O)C2)c1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol?
The InChIKey is IGBLWSBGVQNJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-5-11(2)7-12(6-10)13(16)14(8-15)3-4-19(17,18)9-14/h5-7,13,16H,3-4,8-9,15H2,1-2H3.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-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]-(3,5-dimethylphenyl)methanol is sourced from PubChem (CID 115338540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).