[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol

C13H16ClNO5S — CID 115338494

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
SMILESNCC1(C(O)c2cc(Cl)c3c(c2)OCO3)CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO5S/c14-9-3-8(4-10-11(9)20-7-19-10)12(16)13(5-15)1-2-21(17,18)6-13/h3-4,12,16H,1-2,5-7,15H2
InChIKeyTYBFLXPIKMILIQ-UHFFFAOYSA-N
MW333.79 g/mol
LogP0.87
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol (PubChem CID 115338494) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
PubChem CID115338494
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
SMILESNCC1(C(O)c2cc(Cl)c3c(c2)OCO3)CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO5S/c14-9-3-8(4-10-11(9)20-7-19-10)12(16)13(5-15)1-2-21(17,18)6-13/h3-4,12,16H,1-2,5-7,15H2
InChIKeyTYBFLXPIKMILIQ-UHFFFAOYSA-N
XLogP0.87
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-dimethylphenyl)methanol
CID 115338540
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(furan-3-yl)methanol
CID 115338536
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 79126179
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
CID 115338512
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
CID 65151134
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
CID 113290093
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol (CID 115338494) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol is NCC1(C(O)c2cc(Cl)c3c(c2)OCO3)CCS(=O)(=O)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is TYBFLXPIKMILIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c14-9-3-8(4-10-11(9)20-7-19-10)12(16)13(5-15)1-2-21(17,18)6-13/h3-4,12,16H,1-2,5-7,15H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 333.79 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 115338494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).