3,3-dimethyl-2,4-dihydropyran-6-thiol

C7H12OS — CID 134512739

IUPAC3,3-dimethyl-2,4-dihydropyran-6-thiol
SMILESCC1(C)CC=C(S)OC1
InChIInChI=1S/C7H12OS/c1-7(2)4-3-6(9)8-5-7/h3,9H,4-5H2,1-2H3
InChIKeyCYRNJQKFBKCFLS-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.20
Rot. Bonds

About 3,3-dimethyl-2,4-dihydropyran-6-thiol

3,3-dimethyl-2,4-dihydropyran-6-thiol (PubChem CID 134512739) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydropyran-6-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydropyran-6-thiol
PubChem CID134512739
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3,3-dimethyl-2,4-dihydropyran-6-thiol
SMILESCC1(C)CC=C(S)OC1
InChIInChI=1S/C7H12OS/c1-7(2)4-3-6(9)8-5-7/h3,9H,4-5H2,1-2H3
InChIKeyCYRNJQKFBKCFLS-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydropyran-6-thiol?
The IUPAC name of 3,3-dimethyl-2,4-dihydropyran-6-thiol (CID 134512739) is 3,3-dimethyl-2,4-dihydropyran-6-thiol.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydropyran-6-thiol?
The canonical SMILES for 3,3-dimethyl-2,4-dihydropyran-6-thiol is CC1(C)CC=C(S)OC1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydropyran-6-thiol?
The InChIKey is CYRNJQKFBKCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7(2)4-3-6(9)8-5-7/h3,9H,4-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dihydropyran-6-thiol?
3,3-dimethyl-2,4-dihydropyran-6-thiol has a molecular weight of 144.24 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydropyran-6-thiol is sourced from PubChem (CID 134512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).