3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide

C9H18N2O2S2 — CID 75632447

IUPAC3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCC(CN2CCCC2)N1
InChIInChI=1S/C9H18N2O2S2/c12-15(13)6-5-14-8-9(10-15)7-11-3-1-2-4-11/h9-10H,1-8H2
InChIKeySEJWMTUKPFDNLZ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.12
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide

3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 75632447) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
PubChem CID75632447
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCC(CN2CCCC2)N1
InChIInChI=1S/C9H18N2O2S2/c12-15(13)6-5-14-8-9(10-15)7-11-3-1-2-4-11/h9-10H,1-8H2
InChIKeySEJWMTUKPFDNLZ-UHFFFAOYSA-N
XLogP0.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide (CID 75632447) is 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide is O=S1(=O)CCSCC(CN2CCCC2)N1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is SEJWMTUKPFDNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c12-15(13)6-5-14-8-9(10-15)7-11-3-1-2-4-11/h9-10H,1-8H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide?
3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 250.39 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 75632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).