1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine

C10H20N2S2 — CID 131102035

IUPAC1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine
SMILESCNC1(CN2CCSSCC2)CCC1
InChIInChI=1S/C10H20N2S2/c1-11-10(3-2-4-10)9-12-5-7-13-14-8-6-12/h11H,2-9H2,1H3
InChIKeyBADSGJYMOPZCKT-UHFFFAOYSA-N
MW232.42 g/mol
LogP1.83
Rot. Bonds3

About 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine

1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine (PubChem CID 131102035) has the molecular formula C10H20N2S2 and a molecular weight of 232.42 g/mol. Its IUPAC name is 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine
PubChem CID131102035
Molecular FormulaC10H20N2S2
Molecular Weight232.42 g/mol
Exact Mass232.11
IUPAC Name1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine
SMILESCNC1(CN2CCSSCC2)CCC1
InChIInChI=1S/C10H20N2S2/c1-11-10(3-2-4-10)9-12-5-7-13-14-8-6-12/h11H,2-9H2,1H3
InChIKeyBADSGJYMOPZCKT-UHFFFAOYSA-N
XLogP1.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine?
The IUPAC name of 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine (CID 131102035) is 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine.
What is the SMILES notation for 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine?
The canonical SMILES for 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine is CNC1(CN2CCSSCC2)CCC1.
What is the InChIKey of 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine?
The InChIKey is BADSGJYMOPZCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S2/c1-11-10(3-2-4-10)9-12-5-7-13-14-8-6-12/h11H,2-9H2,1H3.
What are the key properties of 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine?
1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine has a molecular weight of 232.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-dithiazepan-5-ylmethyl)-N-methylcyclobutan-1-amine is sourced from PubChem (CID 131102035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).