(3R,4S)-3,4-dimethyloxolane-2-thiol

C6H12OS — CID 88563389

IUPAC(3R,4S)-3,4-dimethyloxolane-2-thiol
SMILESC[C@@H]1COC(S)[C@@H]1C
InChIInChI=1S/C6H12OS/c1-4-3-7-6(8)5(4)2/h4-6,8H,3H2,1-2H3/t4-,5-,6?/m1/s1
InChIKeyZZEZEFBFFIEFML-QYRBDRAASA-N
MW132.23 g/mol
LogP1.54
Rot. Bonds

About (3R,4S)-3,4-dimethyloxolane-2-thiol

(3R,4S)-3,4-dimethyloxolane-2-thiol (PubChem CID 88563389) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyloxolane-2-thiol.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyloxolane-2-thiol
PubChem CID88563389
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name(3R,4S)-3,4-dimethyloxolane-2-thiol
SMILESC[C@@H]1COC(S)[C@@H]1C
InChIInChI=1S/C6H12OS/c1-4-3-7-6(8)5(4)2/h4-6,8H,3H2,1-2H3/t4-,5-,6?/m1/s1
InChIKeyZZEZEFBFFIEFML-QYRBDRAASA-N
XLogP1.54
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.54
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 (3R,4S)-3,4-dimethyloxolane-2-thiol?
The IUPAC name of (3R,4S)-3,4-dimethyloxolane-2-thiol (CID 88563389) is (3R,4S)-3,4-dimethyloxolane-2-thiol.
What is the SMILES notation for (3R,4S)-3,4-dimethyloxolane-2-thiol?
The canonical SMILES for (3R,4S)-3,4-dimethyloxolane-2-thiol is C[C@@H]1COC(S)[C@@H]1C.
What is the InChIKey of (3R,4S)-3,4-dimethyloxolane-2-thiol?
The InChIKey is ZZEZEFBFFIEFML-QYRBDRAASA-N. The full InChI is InChI=1S/C6H12OS/c1-4-3-7-6(8)5(4)2/h4-6,8H,3H2,1-2H3/t4-,5-,6?/m1/s1.
What are the key properties of (3R,4S)-3,4-dimethyloxolane-2-thiol?
(3R,4S)-3,4-dimethyloxolane-2-thiol has a molecular weight of 132.23 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyloxolane-2-thiol is sourced from PubChem (CID 88563389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).