2-iodo-2-methylbutane-1-thiol

C5H11IS — CID 130456979

IUPAC2-iodo-2-methylbutane-1-thiol
SMILESCCC(C)(I)CS
InChIInChI=1S/C5H11IS/c1-3-5(2,6)4-7/h7H,3-4H2,1-2H3
InChIKeyDWWUFIJKOKFRTE-UHFFFAOYSA-N
MW230.11 g/mol
LogP2.52
Rot. Bonds2

About 2-iodo-2-methylbutane-1-thiol

2-iodo-2-methylbutane-1-thiol (PubChem CID 130456979) has the molecular formula C5H11IS and a molecular weight of 230.11 g/mol. Its IUPAC name is 2-iodo-2-methylbutane-1-thiol.

Molecular Properties

Compound Name2-iodo-2-methylbutane-1-thiol
PubChem CID130456979
Molecular FormulaC5H11IS
Molecular Weight230.11 g/mol
Exact Mass229.96
IUPAC Name2-iodo-2-methylbutane-1-thiol
SMILESCCC(C)(I)CS
InChIInChI=1S/C5H11IS/c1-3-5(2,6)4-7/h7H,3-4H2,1-2H3
InChIKeyDWWUFIJKOKFRTE-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methylbutane-1-thiol?
The IUPAC name of 2-iodo-2-methylbutane-1-thiol (CID 130456979) is 2-iodo-2-methylbutane-1-thiol.
What is the SMILES notation for 2-iodo-2-methylbutane-1-thiol?
The canonical SMILES for 2-iodo-2-methylbutane-1-thiol is CCC(C)(I)CS.
What is the InChIKey of 2-iodo-2-methylbutane-1-thiol?
The InChIKey is DWWUFIJKOKFRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IS/c1-3-5(2,6)4-7/h7H,3-4H2,1-2H3.
What are the key properties of 2-iodo-2-methylbutane-1-thiol?
2-iodo-2-methylbutane-1-thiol has a molecular weight of 230.11 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methylbutane-1-thiol is sourced from PubChem (CID 130456979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).