1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine

C12H16INS2 — CID 79971387

IUPAC1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
SMILESNC(Cc1ccc(I)cc1)C1CSCCS1
InChIInChI=1S/C12H16INS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,11-12H,5-8,14H2
InChIKeyRPJBGKXTPDTPQR-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.01
Rot. Bonds3

About 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine

1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine (PubChem CID 79971387) has the molecular formula C12H16INS2 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
PubChem CID79971387
Molecular FormulaC12H16INS2
Molecular Weight365.31 g/mol
Exact Mass364.98
IUPAC Name1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine
SMILESNC(Cc1ccc(I)cc1)C1CSCCS1
InChIInChI=1S/C12H16INS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,11-12H,5-8,14H2
InChIKeyRPJBGKXTPDTPQR-UHFFFAOYSA-N
XLogP3.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine (CID 79971387) is 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine is NC(Cc1ccc(I)cc1)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine?
The InChIKey is RPJBGKXTPDTPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INS2/c13-10-3-1-9(2-4-10)7-11(14)12-8-15-5-6-16-12/h1-4,11-12H,5-8,14H2.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine?
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine has a molecular weight of 365.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanamine is sourced from PubChem (CID 79971387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).