N'-(thiolan-3-ylmethyl)ethane-1,2-diamine

C7H16N2S — CID 70458288

IUPACN'-(thiolan-3-ylmethyl)ethane-1,2-diamine
SMILESNCCNCC1CCSC1
InChIInChI=1S/C7H16N2S/c8-2-3-9-5-7-1-4-10-6-7/h7,9H,1-6,8H2
InChIKeyUSUPBYKTMZMZFI-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.29
Rot. Bonds4

About N'-(thiolan-3-ylmethyl)ethane-1,2-diamine

N'-(thiolan-3-ylmethyl)ethane-1,2-diamine (PubChem CID 70458288) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is N'-(thiolan-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(thiolan-3-ylmethyl)ethane-1,2-diamine
PubChem CID70458288
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC NameN'-(thiolan-3-ylmethyl)ethane-1,2-diamine
SMILESNCCNCC1CCSC1
InChIInChI=1S/C7H16N2S/c8-2-3-9-5-7-1-4-10-6-7/h7,9H,1-6,8H2
InChIKeyUSUPBYKTMZMZFI-UHFFFAOYSA-N
XLogP0.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(thiolan-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(thiolan-3-ylmethyl)ethane-1,2-diamine (CID 70458288) is N'-(thiolan-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(thiolan-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(thiolan-3-ylmethyl)ethane-1,2-diamine is NCCNCC1CCSC1.
What is the InChIKey of N'-(thiolan-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is USUPBYKTMZMZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c8-2-3-9-5-7-1-4-10-6-7/h7,9H,1-6,8H2.
What are the key properties of N'-(thiolan-3-ylmethyl)ethane-1,2-diamine?
N'-(thiolan-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 160.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(thiolan-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 70458288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).