4-tert-butylthian-1-ium

C9H19S+ — CID 58542117

IUPAC4-tert-butylthian-1-ium
SMILESCC(C)(C)C1CC[SH+]CC1
InChIInChI=1S/C9H18S/c1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3/p+1
InChIKeyXOPHRBMUUMFZOU-UHFFFAOYSA-O
MW159.32 g/mol
LogP2.26
Rot. Bonds

About 4-tert-butylthian-1-ium

4-tert-butylthian-1-ium (PubChem CID 58542117) has the molecular formula C9H19S+ and a molecular weight of 159.32 g/mol. Its IUPAC name is 4-tert-butylthian-1-ium.

Molecular Properties

Compound Name4-tert-butylthian-1-ium
PubChem CID58542117
Molecular FormulaC9H19S+
Molecular Weight159.32 g/mol
Exact Mass159.12
IUPAC Name4-tert-butylthian-1-ium
SMILESCC(C)(C)C1CC[SH+]CC1
InChIInChI=1S/C9H18S/c1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3/p+1
InChIKeyXOPHRBMUUMFZOU-UHFFFAOYSA-O
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.32
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylthian-1-ium?
The IUPAC name of 4-tert-butylthian-1-ium (CID 58542117) is 4-tert-butylthian-1-ium.
What is the SMILES notation for 4-tert-butylthian-1-ium?
The canonical SMILES for 4-tert-butylthian-1-ium is CC(C)(C)C1CC[SH+]CC1.
What is the InChIKey of 4-tert-butylthian-1-ium?
The InChIKey is XOPHRBMUUMFZOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18S/c1-9(2,3)8-4-6-10-7-5-8/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 4-tert-butylthian-1-ium?
4-tert-butylthian-1-ium has a molecular weight of 159.32 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylthian-1-ium is sourced from PubChem (CID 58542117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).