4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol

C11H22N2O3S — CID 107173469

IUPAC4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(C1CCCNCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C11H22N2O3S/c1-13(9-3-2-5-12-6-4-9)10-7-17(15,16)8-11(10)14/h9-12,14H,2-8H2,1H3
InChIKeyNMQDFCFRSMWNRI-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.78
Rot. Bonds2

About 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol

4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 107173469) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID107173469
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(C1CCCNCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C11H22N2O3S/c1-13(9-3-2-5-12-6-4-9)10-7-17(15,16)8-11(10)14/h9-12,14H,2-8H2,1H3
InChIKeyNMQDFCFRSMWNRI-UHFFFAOYSA-N
XLogP-0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothian-4-yl)-N-methylazepan-4-amine
CID 107172212
4-[ethyl(piperidin-4-ylmethyl)amino]-1,1-dioxothiolan-3-ol
CID 79717139
2-[azetidin-3-yl(methyl)amino]cyclopentan-1-ol
CID 66184796
(3S,4S)-4-[cyclobutyl(propyl)amino]-1,1-dioxothiolan-3-ol
CID 126846815
N-methyl-N-(3-methylcyclobutyl)azepan-4-amine
CID 107172184
2-[azepan-4-yl(methyl)amino]acetic acid
CID 107173147
trans-(1S,2S)-2-[cyclohexyl(methyl)amino]cyclohexan-1-ol
CID 93317461
2-[azetidin-3-yl(methyl)amino]cyclohexan-1-ol
CID 66185277
N-cyclopropyl-N-methylpiperidin-3-amine;hydrochloride
CID 118797312
N-cyclopropyl-N-methylpiperidin-4-amine;dihydrochloride
CID 53408558
N-methyl-N-(3-propan-2-ylcyclobutyl)azepan-4-amine
CID 107172008
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224

Frequently Asked Questions

What is the IUPAC name of 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol (CID 107173469) is 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol is CN(C1CCCNCC1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is NMQDFCFRSMWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-13(9-3-2-5-12-6-4-9)10-7-17(15,16)8-11(10)14/h9-12,14H,2-8H2,1H3.
What are the key properties of 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol?
4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 262.37 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-4-yl(methyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 107173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).