1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine

C10H22N2S — CID 64679297

IUPAC1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine
SMILESCN(CCC(C)(C)N)C1CCSC1
InChIInChI=1S/C10H22N2S/c1-10(2,11)5-6-12(3)9-4-7-13-8-9/h9H,4-8,11H2,1-3H3
InChIKeyXZSMIOXWNPSPTK-UHFFFAOYSA-N
MW202.37 g/mol
LogP1.55
Rot. Bonds4

About 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine

1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine (PubChem CID 64679297) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine
PubChem CID64679297
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine
SMILESCN(CCC(C)(C)N)C1CCSC1
InChIInChI=1S/C10H22N2S/c1-10(2,11)5-6-12(3)9-4-7-13-8-9/h9H,4-8,11H2,1-3H3
InChIKeyXZSMIOXWNPSPTK-UHFFFAOYSA-N
XLogP1.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine?
The IUPAC name of 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine (CID 64679297) is 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine is CN(CCC(C)(C)N)C1CCSC1.
What is the InChIKey of 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine?
The InChIKey is XZSMIOXWNPSPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-10(2,11)5-6-12(3)9-4-7-13-8-9/h9H,4-8,11H2,1-3H3.
What are the key properties of 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine?
1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine has a molecular weight of 202.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-1-N-(thiolan-3-yl)butane-1,3-diamine is sourced from PubChem (CID 64679297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).