1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol

C12H23NO3S — CID 115338635

IUPAC1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
SMILESCC1(C)CCCC1(O)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO3S/c1-10(2)4-3-5-12(10,14)11(8-13)6-7-17(15,16)9-11/h14H,3-9,13H2,1-2H3
InChIKeyQAJCCKKVVOEKNW-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.69
Rot. Bonds2

About 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol

1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol (PubChem CID 115338635) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
PubChem CID115338635
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
SMILESCC1(C)CCCC1(O)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO3S/c1-10(2)4-3-5-12(10,14)11(8-13)6-7-17(15,16)9-11/h14H,3-9,13H2,1-2H3
InChIKeyQAJCCKKVVOEKNW-UHFFFAOYSA-N
XLogP0.69
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1,2-dimethylpiperidin-4-ol
CID 115338656
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-3-ethylcyclopentan-1-ol
CID 113290101
1-[4-(aminomethyl)oxan-4-yl]-2,2-dimethylcyclopentan-1-ol
CID 79863221
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82855670
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
1-[3-(aminomethyl)oxolan-3-yl]-2,2-dimethylcyclohexan-1-ol
CID 79852618
1-[3-(aminomethyl)oxan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 103738417
1-[1-(aminomethyl)-4-ethylcyclohexyl]-2,2-dimethylcyclohexan-1-ol
CID 79852793
(4-methyl-1,1-dioxothian-4-yl)methanol
CID 129107203
1-[1-(aminomethyl)-3-ethylcyclopentyl]-2,2-dimethylcyclohexan-1-ol
CID 79852268
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-5-fluoro-2,3-dihydroinden-1-ol
CID 116532515
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]cycloheptan-1-ol
CID 79127542

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol?
The IUPAC name of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol (CID 115338635) is 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol.
What is the SMILES notation for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol?
The canonical SMILES for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol is CC1(C)CCCC1(O)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol?
The InChIKey is QAJCCKKVVOEKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(2)4-3-5-12(10,14)11(8-13)6-7-17(15,16)9-11/h14H,3-9,13H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol?
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol has a molecular weight of 261.39 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol is sourced from PubChem (CID 115338635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).