2-methyl-1-propoxypropane-1-thiol

C7H16OS — CID 19988555

IUPAC2-methyl-1-propoxypropane-1-thiol
SMILESCCCOC(S)C(C)C
InChIInChI=1S/C7H16OS/c1-4-5-8-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3
InChIKeyXFCHBLPYLXHHCM-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-1-propoxypropane-1-thiol

2-methyl-1-propoxypropane-1-thiol (PubChem CID 19988555) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 2-methyl-1-propoxypropane-1-thiol.

Molecular Properties

Compound Name2-methyl-1-propoxypropane-1-thiol
PubChem CID19988555
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name2-methyl-1-propoxypropane-1-thiol
SMILESCCCOC(S)C(C)C
InChIInChI=1S/C7H16OS/c1-4-5-8-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3
InChIKeyXFCHBLPYLXHHCM-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propoxypropane-1-thiol?
The IUPAC name of 2-methyl-1-propoxypropane-1-thiol (CID 19988555) is 2-methyl-1-propoxypropane-1-thiol.
What is the SMILES notation for 2-methyl-1-propoxypropane-1-thiol?
The canonical SMILES for 2-methyl-1-propoxypropane-1-thiol is CCCOC(S)C(C)C.
What is the InChIKey of 2-methyl-1-propoxypropane-1-thiol?
The InChIKey is XFCHBLPYLXHHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-4-5-8-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-propoxypropane-1-thiol?
2-methyl-1-propoxypropane-1-thiol has a molecular weight of 148.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propoxypropane-1-thiol is sourced from PubChem (CID 19988555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).