(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine

C9H18N2S2 — CID 164651264

IUPAC(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine
SMILESC/C(=C\CN)CN1CCSSCC1
InChIInChI=1S/C9H18N2S2/c1-9(2-3-10)8-11-4-6-12-13-7-5-11/h2H,3-8,10H2,1H3/b9-2+
InChIKeyXJSFKZBFVBIEDB-XNWCZRBMSA-N
MW218.39 g/mol
LogP1.59
Rot. Bonds3

About (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine

(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine (PubChem CID 164651264) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine
PubChem CID164651264
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine
SMILESC/C(=C\CN)CN1CCSSCC1
InChIInChI=1S/C9H18N2S2/c1-9(2-3-10)8-11-4-6-12-13-7-5-11/h2H,3-8,10H2,1H3/b9-2+
InChIKeyXJSFKZBFVBIEDB-XNWCZRBMSA-N
XLogP1.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine (CID 164651264) is (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine is C/C(=C\CN)CN1CCSSCC1.
What is the InChIKey of (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine?
The InChIKey is XJSFKZBFVBIEDB-XNWCZRBMSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-9(2-3-10)8-11-4-6-12-13-7-5-11/h2H,3-8,10H2,1H3/b9-2+.
What are the key properties of (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine?
(E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine has a molecular weight of 218.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,2,5-dithiazepan-5-yl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 164651264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).