(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol

C8H16O2S — CID 118700290

IUPAC(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol
SMILESCO[C@]1(C)CC(S)O[C@@H](C)C1
InChIInChI=1S/C8H16O2S/c1-6-4-8(2,9-3)5-7(11)10-6/h6-7,11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyCXMUKFFIUOUNJR-PPSBICQBSA-N
MW176.28 g/mol
LogP1.85
Rot. Bonds1

About (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol

(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol (PubChem CID 118700290) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol.

Molecular Properties

Compound Name(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol
PubChem CID118700290
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol
SMILESCO[C@]1(C)CC(S)O[C@@H](C)C1
InChIInChI=1S/C8H16O2S/c1-6-4-8(2,9-3)5-7(11)10-6/h6-7,11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyCXMUKFFIUOUNJR-PPSBICQBSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-2,4-dimethyloxane
CID 59886933
(2S,4R)-4-methoxy-2,4-dimethyloxane
CID 70322264
(4R)-4-(3-butoxypropyl)-2,2,4-trimethyl-1,3-dioxane-5-thiol
CID 88849409
5-(3-Methoxy-3-methylbutoxy)-5-methylhexane-2-thiol
CID 88986784
6-(3-Methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
CID 88986891
3-(3-Methoxy-3-methylpentoxy)-3-methylbutane-1-thiol
CID 89317186
(2S)-4-methoxy-2,4-dimethyloxane
CID 89372112
(2S,4S)-4-methoxy-2,4-dimethyloxane
CID 89372115
(4S)-4-methoxy-2,4-dimethyloxane
CID 89372230
4-(1-Methylcyclohexyl)oxybutane-1-thiol
CID 89757496
Ethane;4-methoxy-2,4-dimethyloxane
CID 91588834
[(3S,4R,6R)-3,4,5,6-tetramethyloxan-2-yl]methanethiol
CID 117854104

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol?
The IUPAC name of (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol (CID 118700290) is (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol.
What is the SMILES notation for (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol?
The canonical SMILES for (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol is CO[C@]1(C)CC(S)O[C@@H](C)C1.
What is the InChIKey of (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol?
The InChIKey is CXMUKFFIUOUNJR-PPSBICQBSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6-4-8(2,9-3)5-7(11)10-6/h6-7,11H,4-5H2,1-3H3/t6-,7?,8-/m0/s1.
What are the key properties of (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol?
(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol has a molecular weight of 176.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol is sourced from PubChem (CID 118700290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).