3,3-dimethyl-2-methylsulfanyloxolane-2-thiol

C7H14OS2 — CID 11754316

IUPAC3,3-dimethyl-2-methylsulfanyloxolane-2-thiol
SMILESCSC1(S)OCCC1(C)C
InChIInChI=1S/C7H14OS2/c1-6(2)4-5-8-7(6,9)10-3/h9H,4-5H2,1-3H3
InChIKeyOEKZESLDBUOVDW-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.38
Rot. Bonds1

About 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol

3,3-dimethyl-2-methylsulfanyloxolane-2-thiol (PubChem CID 11754316) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-methylsulfanyloxolane-2-thiol
PubChem CID11754316
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name3,3-dimethyl-2-methylsulfanyloxolane-2-thiol
SMILESCSC1(S)OCCC1(C)C
InChIInChI=1S/C7H14OS2/c1-6(2)4-5-8-7(6,9)10-3/h9H,4-5H2,1-3H3
InChIKeyOEKZESLDBUOVDW-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2,2-difluorooxetane;fluoromethane;molecular fluorine
CID 157131150
2,2,6,6-tetramethyl-1,3-dioxocane
CID 100919422
(3aS,6aS)-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan
CID 144631542
2,2-dimethyl-7-oxaspiro[3.5]nonane;ethane
CID 177218275
ethane;5-methyl-1-oxa-5-azaspiro[3.3]heptane
CID 144685724
ethane;2-methyl-2-(trifluoromethyl)oxetane
CID 177148126
(2R)-2-methyloxane-2-thiol
CID 177047771
1-methylsulfanylcyclopropan-1-amine
CID 117035876
(2R)-2-iodo-2-methyloxolane
CID 139354420
5,5-dimethyl-2-methylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 146328322
ethane;6-methyl-1-oxaspiro[3.4]octane
CID 144986625
3a-butyl-6a-phenyl-2,3,4,5-tetrahydrofuro[2,3-b]furan
CID 67978638

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol?
The IUPAC name of 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol (CID 11754316) is 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol.
What is the SMILES notation for 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol?
The canonical SMILES for 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol is CSC1(S)OCCC1(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol?
The InChIKey is OEKZESLDBUOVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(2)4-5-8-7(6,9)10-3/h9H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol?
3,3-dimethyl-2-methylsulfanyloxolane-2-thiol has a molecular weight of 178.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylsulfanyloxolane-2-thiol is sourced from PubChem (CID 11754316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).