3-iodo-2-methylbutane-2-thiol

C5H11IS — CID 88560023

IUPAC3-iodo-2-methylbutane-2-thiol
SMILESCC(I)C(C)(C)S
InChIInChI=1S/C5H11IS/c1-4(6)5(2,3)7/h4,7H,1-3H3
InChIKeyFYTAVHGJTGIILZ-UHFFFAOYSA-N
MW230.11 g/mol
LogP2.52
Rot. Bonds1

About 3-iodo-2-methylbutane-2-thiol

3-iodo-2-methylbutane-2-thiol (PubChem CID 88560023) has the molecular formula C5H11IS and a molecular weight of 230.11 g/mol. Its IUPAC name is 3-iodo-2-methylbutane-2-thiol.

Molecular Properties

Compound Name3-iodo-2-methylbutane-2-thiol
PubChem CID88560023
Molecular FormulaC5H11IS
Molecular Weight230.11 g/mol
Exact Mass229.96
IUPAC Name3-iodo-2-methylbutane-2-thiol
SMILESCC(I)C(C)(C)S
InChIInChI=1S/C5H11IS/c1-4(6)5(2,3)7/h4,7H,1-3H3
InChIKeyFYTAVHGJTGIILZ-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

1-propan-2-ylsulfanylethane-1,1-dithiol
CID 141251524
2,3-dimethylpentane-2-thiol
CID 90985123
3-tert-butyl-2,4,4-trimethylpentane-2-thiol
CID 87156736
3-aminobutane-2,2-dithiol
CID 145385603
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
4-methylpentane-2,2,3,3-tetrathiol
CID 135254377
azane;2-methylpropane-2-thiol
CID 87874435
2-iodopropane;hydrofluoride
CID 22016180
2-methylpropane-1-thiol;2-methylpropane-2-thiol;sulfane
CID 174913828
2-[propan-2-yl(sulfanyl)amino]propane-2-thiol
CID 175552252
7-iodo-2,3,3,4,5-pentamethyloctane
CID 121274661
2-iodo-3-methylbutane
CID 519544

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylbutane-2-thiol?
The IUPAC name of 3-iodo-2-methylbutane-2-thiol (CID 88560023) is 3-iodo-2-methylbutane-2-thiol.
What is the SMILES notation for 3-iodo-2-methylbutane-2-thiol?
The canonical SMILES for 3-iodo-2-methylbutane-2-thiol is CC(I)C(C)(C)S.
What is the InChIKey of 3-iodo-2-methylbutane-2-thiol?
The InChIKey is FYTAVHGJTGIILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IS/c1-4(6)5(2,3)7/h4,7H,1-3H3.
What are the key properties of 3-iodo-2-methylbutane-2-thiol?
3-iodo-2-methylbutane-2-thiol has a molecular weight of 230.11 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylbutane-2-thiol is sourced from PubChem (CID 88560023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).