N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine

C9H18N2S — CID 77110158

IUPACN'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)C1CCSC1
InChIInChI=1S/C9H18N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8,10H2,1H3
InChIKeyOEJAAFHCMVPCKU-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.94
Rot. Bonds4

About N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine

N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine (PubChem CID 77110158) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine
PubChem CID77110158
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC NameN'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine
SMILESCN(CC=CCN)C1CCSC1
InChIInChI=1S/C9H18N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8,10H2,1H3
InChIKeyOEJAAFHCMVPCKU-UHFFFAOYSA-N
XLogP0.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine?
The IUPAC name of N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine (CID 77110158) is N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine?
The canonical SMILES for N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine is CN(CC=CCN)C1CCSC1.
What is the InChIKey of N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine?
The InChIKey is OEJAAFHCMVPCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8,10H2,1H3.
What are the key properties of N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine?
N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine has a molecular weight of 186.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine is sourced from PubChem (CID 77110158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).