3-methoxy-2-methylpropane-1-thiol

C5H12OS — CID 21429472

IUPAC3-methoxy-2-methylpropane-1-thiol
SMILESCOCC(C)CS
InChIInChI=1S/C5H12OS/c1-5(4-7)3-6-2/h5,7H,3-4H2,1-2H3
InChIKeyZIGVKJKWANFLKD-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.20
Rot. Bonds3

About 3-methoxy-2-methylpropane-1-thiol

3-methoxy-2-methylpropane-1-thiol (PubChem CID 21429472) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 3-methoxy-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-methoxy-2-methylpropane-1-thiol
PubChem CID21429472
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name3-methoxy-2-methylpropane-1-thiol
SMILESCOCC(C)CS
InChIInChI=1S/C5H12OS/c1-5(4-7)3-6-2/h5,7H,3-4H2,1-2H3
InChIKeyZIGVKJKWANFLKD-UHFFFAOYSA-N
XLogP1.20
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.20
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 3-methoxy-2-methylpropane-1-thiol?
The IUPAC name of 3-methoxy-2-methylpropane-1-thiol (CID 21429472) is 3-methoxy-2-methylpropane-1-thiol.
What is the SMILES notation for 3-methoxy-2-methylpropane-1-thiol?
The canonical SMILES for 3-methoxy-2-methylpropane-1-thiol is COCC(C)CS.
What is the InChIKey of 3-methoxy-2-methylpropane-1-thiol?
The InChIKey is ZIGVKJKWANFLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-5(4-7)3-6-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-methoxy-2-methylpropane-1-thiol?
3-methoxy-2-methylpropane-1-thiol has a molecular weight of 120.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylpropane-1-thiol is sourced from PubChem (CID 21429472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).