3-propan-2-ylthiolan-1-ium

C7H15S+ — CID 178137047

IUPAC3-propan-2-ylthiolan-1-ium
SMILESCC(C)C1CC[SH+]C1
InChIInChI=1S/C7H14S/c1-6(2)7-3-4-8-5-7/h6-7H,3-5H2,1-2H3/p+1
InChIKeyJMDJCACSGHAKLN-UHFFFAOYSA-O
MW131.26 g/mol
LogP1.48
Rot. Bonds1

About 3-propan-2-ylthiolan-1-ium

3-propan-2-ylthiolan-1-ium (PubChem CID 178137047) has the molecular formula C7H15S+ and a molecular weight of 131.26 g/mol. Its IUPAC name is 3-propan-2-ylthiolan-1-ium.

Molecular Properties

Compound Name3-propan-2-ylthiolan-1-ium
PubChem CID178137047
Molecular FormulaC7H15S+
Molecular Weight131.26 g/mol
Exact Mass131.09
IUPAC Name3-propan-2-ylthiolan-1-ium
SMILESCC(C)C1CC[SH+]C1
InChIInChI=1S/C7H14S/c1-6(2)7-3-4-8-5-7/h6-7H,3-5H2,1-2H3/p+1
InChIKeyJMDJCACSGHAKLN-UHFFFAOYSA-O
XLogP1.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

propan-2-ylcyclopropane;hydroiodide
CID 162314014
carbanide;iron(2+);bis(propan-2-ylcyclopentane)
CID 162282173
methane;propan-2-ylcyclotetradecane
CID 159882779
1-bromo-1-methyl-4-propan-2-ylcyclohexane
CID 90475813
ethane;methane;propan-2-ylcyclohexane
CID 169430642
propane;propan-2-ylcyclopentane
CID 91615250
propan-2-ylcyclohexane
CID 140720710
methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
4-propan-2-ylcyclohexan-1-ol
CID 159817143
CID 144671980
CID 144671980
1,1-dimethyl-4-propan-2-ylcyclohexane;propan-2-ylcyclohexane
CID 165006340
sodium 1-methyl-4-propan-2-ylcyclohexan-1-olate
CID 140986186

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylthiolan-1-ium?
The IUPAC name of 3-propan-2-ylthiolan-1-ium (CID 178137047) is 3-propan-2-ylthiolan-1-ium.
What is the SMILES notation for 3-propan-2-ylthiolan-1-ium?
The canonical SMILES for 3-propan-2-ylthiolan-1-ium is CC(C)C1CC[SH+]C1.
What is the InChIKey of 3-propan-2-ylthiolan-1-ium?
The InChIKey is JMDJCACSGHAKLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14S/c1-6(2)7-3-4-8-5-7/h6-7H,3-5H2,1-2H3/p+1.
What are the key properties of 3-propan-2-ylthiolan-1-ium?
3-propan-2-ylthiolan-1-ium has a molecular weight of 131.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylthiolan-1-ium is sourced from PubChem (CID 178137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).