(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane

C8H15I2S2- — CID 163265143

IUPAC(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane
SMILESIC[I-]CCCC[C@H]1CCSS1
InChIInChI=1S/C8H15I2S2/c9-7-10-5-2-1-3-8-4-6-11-12-8/h8H,1-7H2/q-1/t8-/m0/s1
InChIKeyPDTAXGJBYRNDJH-QMMMGPOBSA-N
MW429.15 g/mol
LogP0.79
Rot. Bonds6

About (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane

(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane (PubChem CID 163265143) has the molecular formula C8H15I2S2- and a molecular weight of 429.15 g/mol. Its IUPAC name is (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane.

Molecular Properties

Compound Name(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane
PubChem CID163265143
Molecular FormulaC8H15I2S2-
Molecular Weight429.15 g/mol
Exact Mass428.87
IUPAC Name(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane
SMILESIC[I-]CCCC[C@H]1CCSS1
InChIInChI=1S/C8H15I2S2/c9-7-10-5-2-1-3-8-4-6-11-12-8/h8H,1-7H2/q-1/t8-/m0/s1
InChIKeyPDTAXGJBYRNDJH-QMMMGPOBSA-N
XLogP0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane?
The IUPAC name of (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane (CID 163265143) is (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane.
What is the SMILES notation for (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane?
The canonical SMILES for (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane is IC[I-]CCCC[C@H]1CCSS1.
What is the InChIKey of (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane?
The InChIKey is PDTAXGJBYRNDJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15I2S2/c9-7-10-5-2-1-3-8-4-6-11-12-8/h8H,1-7H2/q-1/t8-/m0/s1.
What are the key properties of (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane?
(3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane has a molecular weight of 429.15 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(iodomethyliodanuidyl)butyl]dithiolane is sourced from PubChem (CID 163265143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).