[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol

C12H19NO3S2 — CID 113290093

IUPAC[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
SMILESCc1cc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)s1
InChIInChI=1S/C12H19NO3S2/c1-8-5-10(9(2)17-8)11(14)12(6-13)3-4-18(15,16)7-12/h5,11,14H,3-4,6-7,13H2,1-2H3
InChIKeyYUZJTYPFBCXJPE-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.16
Rot. Bonds3

About [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol

[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol (PubChem CID 113290093) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
PubChem CID113290093
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol
SMILESCc1cc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)s1
InChIInChI=1S/C12H19NO3S2/c1-8-5-10(9(2)17-8)11(14)12(6-13)3-4-18(15,16)7-12/h5,11,14H,3-4,6-7,13H2,1-2H3
InChIKeyYUZJTYPFBCXJPE-UHFFFAOYSA-N
XLogP1.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol?
The IUPAC name of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol (CID 113290093) is [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol.
What is the SMILES notation for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol?
The canonical SMILES for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol is Cc1cc(C(O)C2(CN)CCS(=O)(=O)C2)c(C)s1.
What is the InChIKey of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol?
The InChIKey is YUZJTYPFBCXJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-8-5-10(9(2)17-8)11(14)12(6-13)3-4-18(15,16)7-12/h5,11,14H,3-4,6-7,13H2,1-2H3.
What are the key properties of [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol?
[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol has a molecular weight of 289.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-1,1-dioxothiolan-3-yl]-(2,5-dimethylthiophen-3-yl)methanol is sourced from PubChem (CID 113290093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).