2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine

C9H17NO2S — CID 105455803

IUPAC2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-9(2,7-10)8-3-5-13(11,12)6-4-8/h3H,4-7,10H2,1-2H3
InChIKeyXIKMDAPPOUAKMV-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds2

About 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine

2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine (PubChem CID 105455803) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
PubChem CID105455803
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)C1=CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-9(2,7-10)8-3-5-13(11,12)6-4-8/h3H,4-7,10H2,1-2H3
InChIKeyXIKMDAPPOUAKMV-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-fluoropropan-1-amine
CID 105460345
[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
CID 89495945
4-(4,4-Dimethylpent-2-enylsulfonyl)hexan-1-amine
CID 174423107
2-Ethenyl-5-ethylsulfonyl-2-methylpentan-1-amine
CID 102640384
2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
CID 105434985
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)ethanamine
CID 105436281
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine
CID 105443926
5,5-Dimethyl-3-(2-propylsulfonylethyl)cyclohex-2-en-1-amine
CID 106732400
3-(2-Ethylsulfonylethyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 106732401
5,5-Dimethyl-3-(2-propan-2-ylsulfonylethyl)cyclohex-2-en-1-amine
CID 106732402
3-(2-Tert-butylsulfonylethyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 113870970
(4Z)-4-(2-tert-butylsulfonylethylidene)-3,3-dimethylpiperidine
CID 114235786

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The IUPAC name of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine (CID 105455803) is 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine is CC(C)(CN)C1=CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The InChIKey is XIKMDAPPOUAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,7-10)8-3-5-13(11,12)6-4-8/h3H,4-7,10H2,1-2H3.
What are the key properties of 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 105455803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).