3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

C12H24N2O2S — CID 64951788

IUPAC3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1(C)CN(C2CCCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H24N2O2S/c1-12(2)10-14(7-4-6-13-12)11-5-3-8-17(15,16)9-11/h11,13H,3-10H2,1-2H3
InChIKeyZJBXJGSLAZZKOP-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.64
Rot. Bonds1

About 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide

3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (PubChem CID 64951788) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
PubChem CID64951788
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
SMILESCC1(C)CN(C2CCCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H24N2O2S/c1-12(2)10-14(7-4-6-13-12)11-5-3-8-17(15,16)9-11/h11,13H,3-10H2,1-2H3
InChIKeyZJBXJGSLAZZKOP-UHFFFAOYSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-3,3-dimethyl-1,4-diazepane
CID 64944315
3-(2,8-diazaspiro[5.5]undecan-2-yl)thiane 1,1-dioxide
CID 102849442
3-(2,7-diazaspiro[4.4]nonan-2-yl)thiolane 1,1-dioxide
CID 117028699
3-(1,4-diazaspiro[5.5]undecan-4-yl)thiolane 1,1-dioxide
CID 64925182
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
4-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023661
3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 63922407
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
2-cyclopropyl-4,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016676
3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
CID 63924763
1-(2,2-diethyloxan-4-yl)-3,3-dimethyl-1,4-diazepane
CID 83039236
3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
CID 64944268

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide (CID 64951788) is 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is CC1(C)CN(C2CCCS(=O)(=O)C2)CCCN1.
What is the InChIKey of 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
The InChIKey is ZJBXJGSLAZZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2)10-14(7-4-6-13-12)11-5-3-8-17(15,16)9-11/h11,13H,3-10H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide?
3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 64951788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).