4-propan-2-ylthiane

C8H16S — CID 58824251

IUPAC4-propan-2-ylthiane
SMILESCC(C)C1CCSCC1
InChIInChI=1S/C8H16S/c1-7(2)8-3-5-9-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPZRXJXOPYLSXIR-UHFFFAOYSA-N
MW144.28 g/mol
LogP2.79
Rot. Bonds1

About 4-propan-2-ylthiane

4-propan-2-ylthiane (PubChem CID 58824251) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is 4-propan-2-ylthiane.

Molecular Properties

Compound Name4-propan-2-ylthiane
PubChem CID58824251
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name4-propan-2-ylthiane
SMILESCC(C)C1CCSCC1
InChIInChI=1S/C8H16S/c1-7(2)8-3-5-9-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyPZRXJXOPYLSXIR-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylthiane?
The IUPAC name of 4-propan-2-ylthiane (CID 58824251) is 4-propan-2-ylthiane.
What is the SMILES notation for 4-propan-2-ylthiane?
The canonical SMILES for 4-propan-2-ylthiane is CC(C)C1CCSCC1.
What is the InChIKey of 4-propan-2-ylthiane?
The InChIKey is PZRXJXOPYLSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S/c1-7(2)8-3-5-9-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-ylthiane?
4-propan-2-ylthiane has a molecular weight of 144.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylthiane is sourced from PubChem (CID 58824251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).