3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol

C7H16INS2 — CID 153171958

IUPAC3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol
SMILESSCCCN(CI)CCCS
InChIInChI=1S/C7H16INS2/c8-7-9(3-1-5-10)4-2-6-11/h10-11H,1-7H2
InChIKeyWEKCZUIUBRTRIG-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.32
Rot. Bonds7

About 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol

3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol (PubChem CID 153171958) has the molecular formula C7H16INS2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol
PubChem CID153171958
Molecular FormulaC7H16INS2
Molecular Weight305.25 g/mol
Exact Mass304.98
IUPAC Name3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol
SMILESSCCCN(CI)CCCS
InChIInChI=1S/C7H16INS2/c8-7-9(3-1-5-10)4-2-6-11/h10-11H,1-7H2
InChIKeyWEKCZUIUBRTRIG-UHFFFAOYSA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol?
The IUPAC name of 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol (CID 153171958) is 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol?
The canonical SMILES for 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol is SCCCN(CI)CCCS.
What is the InChIKey of 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol?
The InChIKey is WEKCZUIUBRTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16INS2/c8-7-9(3-1-5-10)4-2-6-11/h10-11H,1-7H2.
What are the key properties of 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol?
3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol has a molecular weight of 305.25 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[iodomethyl(3-sulfanylpropyl)amino]propane-1-thiol is sourced from PubChem (CID 153171958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).