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

C12H16ClNO3S — CID 113290080

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol
SMILESNCC1(C(O)c2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c13-10-4-2-1-3-9(10)11(15)12(7-14)5-6-18(16,17)8-12/h1-4,11,15H,5-8,14H2
InChIKeyBRHZYFRBDYHSAV-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.14
Rot. Bonds3

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

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol (PubChem CID 113290080) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol
PubChem CID113290080
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol
SMILESNCC1(C(O)c2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S/c13-10-4-2-1-3-9(10)11(15)12(7-14)5-6-18(16,17)8-12/h1-4,11,15H,5-8,14H2
InChIKeyBRHZYFRBDYHSAV-UHFFFAOYSA-N
XLogP1.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,3-difluorophenyl)methanol
CID 115338541
[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-ethylcyclohexyl]-(2-chlorophenyl)methanol
CID 79135103
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(3,5-difluorophenyl)methanol
CID 106534500
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanol
CID 115338494
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,4,6-trimethylphenyl)methanol
CID 115338512
2-[[1-(aminomethyl)cyclobutyl]-hydroxymethyl]phenol
CID 105460570
[1-(aminomethyl)cyclopentyl]-(2,4-dichlorophenyl)methanol
CID 79135535
3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 65378764
(1R)-2-amino-1-(2-chlorophenyl)ethanol;hydrochloride
CID 70700860
(2-chlorophenyl)-(1-phenylcyclohexyl)methanol
CID 63414657

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol (CID 113290080) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol is NCC1(C(O)c2ccccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol?
The InChIKey is BRHZYFRBDYHSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-10-4-2-1-3-9(10)11(15)12(7-14)5-6-18(16,17)8-12/h1-4,11,15H,5-8,14H2.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2-chlorophenyl)methanol has a molecular weight of 289.78 g/mol, XLogP of 1.14, 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-chlorophenyl)methanol is sourced from PubChem (CID 113290080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).