(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol

C9H18O2S — CID 118700279

IUPAC(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol
SMILESCO[C@]1(C)CC(S)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H18O2S/c1-6-7(2)11-8(12)5-9(6,3)10-4/h6-8,12H,5H2,1-4H3/t6-,7-,8?,9+/m0/s1
InChIKeyZZCBCIOQABOPAZ-HAYPURPSSA-N
MW190.31 g/mol
LogP2.09
Rot. Bonds1

About (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol

(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol (PubChem CID 118700279) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol.

Molecular Properties

Compound Name(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol
PubChem CID118700279
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol
SMILESCO[C@]1(C)CC(S)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H18O2S/c1-6-7(2)11-8(12)5-9(6,3)10-4/h6-8,12H,5H2,1-4H3/t6-,7-,8?,9+/m0/s1
InChIKeyZZCBCIOQABOPAZ-HAYPURPSSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.09
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

1-[4,4-Bis(1-sulfanylethyl)trioxan-5-yl]ethanethiol
CID 18926754
6-Ethyl-3,4,5-trimethyloxane-2-thiol
CID 21362391
3-Propan-2-yloxane-2-thiol
CID 59261133
(2S,4R)-4-methoxy-2,3,4-trimethyloxane
CID 89319257
[(3S,4R,6R)-3,4,5,6-tetramethyloxan-2-yl]methanethiol
CID 117854104
(4S,6S)-4-methoxy-4,6-dimethyloxane-2-thiol
CID 118700290
4-Methyl-3-(oxan-4-yl)pentane-2-thiol
CID 126542889
1-(Oxan-4-yl)propane-2-thiol
CID 132092876
Ethane;1-(3-ethyloxan-4-yl)ethanethiol
CID 141777865
(2S,3S,4R)-4-methoxy-2,3,4-trimethyloxane
CID 142848253
(2,6-Dimethyloxan-4-yl)methanethiol
CID 143418567
5,6-Diethyl-3,4-dimethyloxane-2-thiol
CID 145215107

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol?
The IUPAC name of (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol (CID 118700279) is (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol.
What is the SMILES notation for (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol?
The canonical SMILES for (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol is CO[C@]1(C)CC(S)O[C@@H](C)[C@@H]1C.
What is the InChIKey of (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol?
The InChIKey is ZZCBCIOQABOPAZ-HAYPURPSSA-N. The full InChI is InChI=1S/C9H18O2S/c1-6-7(2)11-8(12)5-9(6,3)10-4/h6-8,12H,5H2,1-4H3/t6-,7-,8?,9+/m0/s1.
What are the key properties of (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol?
(4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol has a molecular weight of 190.31 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-methoxy-4,5,6-trimethyloxane-2-thiol is sourced from PubChem (CID 118700279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).