2-(2-methylbutyl)oxolane-3-thiol

C9H18OS — CID 91124956

IUPAC2-(2-methylbutyl)oxolane-3-thiol
SMILESCCC(C)CC1OCCC1S
InChIInChI=1S/C9H18OS/c1-3-7(2)6-8-9(11)4-5-10-8/h7-9,11H,3-6H2,1-2H3
InChIKeyWFEOJNKBOWHYEV-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-methylbutyl)oxolane-3-thiol

2-(2-methylbutyl)oxolane-3-thiol (PubChem CID 91124956) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-(2-methylbutyl)oxolane-3-thiol.

Molecular Properties

Compound Name2-(2-methylbutyl)oxolane-3-thiol
PubChem CID91124956
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-(2-methylbutyl)oxolane-3-thiol
SMILESCCC(C)CC1OCCC1S
InChIInChI=1S/C9H18OS/c1-3-7(2)6-8-9(11)4-5-10-8/h7-9,11H,3-6H2,1-2H3
InChIKeyWFEOJNKBOWHYEV-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.51
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-(2-methylbutyl)oxolane-3-thiol?
The IUPAC name of 2-(2-methylbutyl)oxolane-3-thiol (CID 91124956) is 2-(2-methylbutyl)oxolane-3-thiol.
What is the SMILES notation for 2-(2-methylbutyl)oxolane-3-thiol?
The canonical SMILES for 2-(2-methylbutyl)oxolane-3-thiol is CCC(C)CC1OCCC1S.
What is the InChIKey of 2-(2-methylbutyl)oxolane-3-thiol?
The InChIKey is WFEOJNKBOWHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-7(2)6-8-9(11)4-5-10-8/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)oxolane-3-thiol?
2-(2-methylbutyl)oxolane-3-thiol has a molecular weight of 174.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)oxolane-3-thiol is sourced from PubChem (CID 91124956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).