2-methyl-2-(oxan-4-yl)propane-1-thiol

C9H18OS — CID 116866523

IUPAC2-methyl-2-(oxan-4-yl)propane-1-thiol
SMILESCC(C)(CS)C1CCOCC1
InChIInChI=1S/C9H18OS/c1-9(2,7-11)8-3-5-10-6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyMURADWUNZJMJHP-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.37
Rot. Bonds2

About 2-methyl-2-(oxan-4-yl)propane-1-thiol

2-methyl-2-(oxan-4-yl)propane-1-thiol (PubChem CID 116866523) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-yl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-yl)propane-1-thiol
PubChem CID116866523
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-methyl-2-(oxan-4-yl)propane-1-thiol
SMILESCC(C)(CS)C1CCOCC1
InChIInChI=1S/C9H18OS/c1-9(2,7-11)8-3-5-10-6-4-8/h8,11H,3-7H2,1-2H3
InChIKeyMURADWUNZJMJHP-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-yl)propane-1-thiol?
The IUPAC name of 2-methyl-2-(oxan-4-yl)propane-1-thiol (CID 116866523) is 2-methyl-2-(oxan-4-yl)propane-1-thiol.
What is the SMILES notation for 2-methyl-2-(oxan-4-yl)propane-1-thiol?
The canonical SMILES for 2-methyl-2-(oxan-4-yl)propane-1-thiol is CC(C)(CS)C1CCOCC1.
What is the InChIKey of 2-methyl-2-(oxan-4-yl)propane-1-thiol?
The InChIKey is MURADWUNZJMJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-9(2,7-11)8-3-5-10-6-4-8/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-methyl-2-(oxan-4-yl)propane-1-thiol?
2-methyl-2-(oxan-4-yl)propane-1-thiol has a molecular weight of 174.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-yl)propane-1-thiol is sourced from PubChem (CID 116866523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).