2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine

C12H25NS4 — CID 91425856

IUPAC2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine
SMILESCC(C)SCC1CSC(CSC(C)(C)N)CS1
InChIInChI=1S/C12H25NS4/c1-9(2)14-5-10-6-16-11(7-15-10)8-17-12(3,4)13/h9-11H,5-8,13H2,1-4H3
InChIKeyFXPAXYZSYCYYDJ-UHFFFAOYSA-N
MW311.61 g/mol
LogP3.77
Rot. Bonds6

About 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine

2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine (PubChem CID 91425856) has the molecular formula C12H25NS4 and a molecular weight of 311.61 g/mol. Its IUPAC name is 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine
PubChem CID91425856
Molecular FormulaC12H25NS4
Molecular Weight311.61 g/mol
Exact Mass311.09
IUPAC Name2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine
SMILESCC(C)SCC1CSC(CSC(C)(C)N)CS1
InChIInChI=1S/C12H25NS4/c1-9(2)14-5-10-6-16-11(7-15-10)8-17-12(3,4)13/h9-11H,5-8,13H2,1-4H3
InChIKeyFXPAXYZSYCYYDJ-UHFFFAOYSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine?
The IUPAC name of 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine (CID 91425856) is 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine.
What is the SMILES notation for 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine?
The canonical SMILES for 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine is CC(C)SCC1CSC(CSC(C)(C)N)CS1.
What is the InChIKey of 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine?
The InChIKey is FXPAXYZSYCYYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS4/c1-9(2)14-5-10-6-16-11(7-15-10)8-17-12(3,4)13/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine?
2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine has a molecular weight of 311.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(propan-2-ylsulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]propan-2-amine is sourced from PubChem (CID 91425856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).