3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide

C12H24N2O2S — CID 64944268

IUPAC3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
SMILESCCCC1CN(C2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H24N2O2S/c1-2-4-11-9-14(7-3-6-13-11)12-5-8-17(15,16)10-12/h11-13H,2-10H2,1H3
InChIKeyFZVQFASUUUEVRR-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.64
Rot. Bonds3

About 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide

3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide (PubChem CID 64944268) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
PubChem CID64944268
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
SMILESCCCC1CN(C2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C12H24N2O2S/c1-2-4-11-9-14(7-3-6-13-11)12-5-8-17(15,16)10-12/h11-13H,2-10H2,1H3
InChIKeyFZVQFASUUUEVRR-UHFFFAOYSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

N'-(1,1-Dioxidotetrahydrothien-3-Yl)-N,N-Diethylethane-1,2-Diamine
CID 16226707
N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]-N-propan-2-ylcyclohexanamine
CID 51359590
(3R)-3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
CID 51359611
N'-(1,1-Dioxidotetrahydrothien-3-Yl)-N,N-Diisopropylethane-1,2-Diamine Hydrochloride
CID 43810439
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 649823
N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 3131596
3-((3-(Dimethylamino)propyl)amino)tetrahydrothiophene 1,1-dioxide
CID 3131597
N-[(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl]-N-propan-2-ylcyclohexanamine
CID 75632426
3-(Pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
CID 75632447
2-[[6-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 103372099
2-(1,1-Dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoropentan-3-amine
CID 105560958
3-[2-(Trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
CID 115101628

Frequently Asked Questions

What is the IUPAC name of 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide (CID 64944268) is 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide is CCCC1CN(C2CCS(=O)(=O)C2)CCCN1.
What is the InChIKey of 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
The InChIKey is FZVQFASUUUEVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-2-4-11-9-14(7-3-6-13-11)12-5-8-17(15,16)10-12/h11-13H,2-10H2,1H3.
What are the key properties of 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide?
3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 64944268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).