4-(iodoamino)butane-1-thiol

C4H10INS — CID 126549406

IUPAC4-(iodoamino)butane-1-thiol
SMILESSCCCCNI
InChIInChI=1S/C4H10INS/c5-6-3-1-2-4-7/h6-7H,1-4H2
InChIKeyBSPLIOWEEXDZRT-UHFFFAOYSA-N
MW231.10 g/mol
LogP1.64
Rot. Bonds4

About 4-(iodoamino)butane-1-thiol

4-(iodoamino)butane-1-thiol (PubChem CID 126549406) has the molecular formula C4H10INS and a molecular weight of 231.10 g/mol. Its IUPAC name is 4-(iodoamino)butane-1-thiol.

Molecular Properties

Compound Name4-(iodoamino)butane-1-thiol
PubChem CID126549406
Molecular FormulaC4H10INS
Molecular Weight231.10 g/mol
Exact Mass230.96
IUPAC Name4-(iodoamino)butane-1-thiol
SMILESSCCCCNI
InChIInChI=1S/C4H10INS/c5-6-3-1-2-4-7/h6-7H,1-4H2
InChIKeyBSPLIOWEEXDZRT-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodoamino)butane-1-thiol?
The IUPAC name of 4-(iodoamino)butane-1-thiol (CID 126549406) is 4-(iodoamino)butane-1-thiol.
What is the SMILES notation for 4-(iodoamino)butane-1-thiol?
The canonical SMILES for 4-(iodoamino)butane-1-thiol is SCCCCNI.
What is the InChIKey of 4-(iodoamino)butane-1-thiol?
The InChIKey is BSPLIOWEEXDZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10INS/c5-6-3-1-2-4-7/h6-7H,1-4H2.
What are the key properties of 4-(iodoamino)butane-1-thiol?
4-(iodoamino)butane-1-thiol has a molecular weight of 231.10 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodoamino)butane-1-thiol is sourced from PubChem (CID 126549406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).